1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate

C121H192O20 — CID 158448860

IUPAC1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCCCC)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1
InChIInChI=1S/C27H44O4.C26H42O4.C25H40O4.C22H34O4.C21H32O4/c1-5-7-10-16-23(14-6-2)21-31-27(29)25-18-13-17-24(20-25)26(28)30-19-12-9-8-11-15-22(3)4;1-5-9-11-15-22(13-7-3)20-30-26(28)24-17-12-16-23(18-24)25(27)29-19-21(8-4)14-10-6-2;1-5-7-14-21(6-2)19-29-25(27)23-16-12-15-22(18-23)24(26)28-17-11-9-8-10-13-20(3)4;1-4-7-9-12-18(11-6-3)17-26-22(24)20-14-10-13-19(16-20)21(23)25-15-8-5-2;1-4-5-14-24-20(22)18-12-10-13-19(16-18)21(23)25-15-9-7-6-8-11-17(2)3/h13,17-18,20,22-23H,5-12,14-16,19,21H2,1-4H3;12,16-18,21-22H,5-11,13-15,19-20H2,1-4H3;12,15-16,18,20-21H,5-11,13-14,17,19H2,1-4H3;10,13-14,16,18H,4-9,11-12,15,17H2,1-3H3;10,12-13,16-17H,4-9,11,14-15H2,1-3H3
InChIKeyHDSNTRZDKJBIOW-UHFFFAOYSA-N
MW1966.85 g/mol
LogP32.84
Rot. Bonds73

About 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate

1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate (PubChem CID 158448860) has the molecular formula C121H192O20 and a molecular weight of 1966.85 g/mol. Its IUPAC name is 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
PubChem CID158448860
Molecular FormulaC121H192O20
Molecular Weight1966.85 g/mol
Exact Mass1965.40
IUPAC Name1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCCCC)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1
InChIInChI=1S/C27H44O4.C26H42O4.C25H40O4.C22H34O4.C21H32O4/c1-5-7-10-16-23(14-6-2)21-31-27(29)25-18-13-17-24(20-25)26(28)30-19-12-9-8-11-15-22(3)4;1-5-9-11-15-22(13-7-3)20-30-26(28)24-17-12-16-23(18-24)25(27)29-19-21(8-4)14-10-6-2;1-5-7-14-21(6-2)19-29-25(27)23-16-12-15-22(18-23)24(26)28-17-11-9-8-10-13-20(3)4;1-4-7-9-12-18(11-6-3)17-26-22(24)20-14-10-13-19(16-20)21(23)25-15-8-5-2;1-4-5-14-24-20(22)18-12-10-13-19(16-18)21(23)25-15-9-7-6-8-11-17(2)3/h13,17-18,20,22-23H,5-12,14-16,19,21H2,1-4H3;12,16-18,21-22H,5-11,13-15,19-20H2,1-4H3;12,15-16,18,20-21H,5-11,13-14,17,19H2,1-4H3;10,13-14,16,18H,4-9,11-12,15,17H2,1-3H3;10,12-13,16-17H,4-9,11,14-15H2,1-3H3
InChIKeyHDSNTRZDKJBIOW-UHFFFAOYSA-N
XLogP32.84
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds73
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.85
LogP ≤ 532.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate
CID 158134302
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate (CID 158448860) is 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate is CCCCC(CC)COC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCCCC)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.
What is the InChIKey of 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate?
The InChIKey is HDSNTRZDKJBIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4.C26H42O4.C25H40O4.C22H34O4.C21H32O4/c1-5-7-10-16-23(14-6-2)21-31-27(29)25-18-13-17-24(20-25)26(28)30-19-12-9-8-11-15-22(3)4;1-5-9-11-15-22(13-7-3)20-30-26(28)24-17-12-16-23(18-24)25(27)29-19-21(8-4)14-10-6-2;1-5-7-14-21(6-2)19-29-25(27)23-16-12-15-22(18-23)24(26)28-17-11-9-8-10-13-20(3)4;1-4-7-9-12-18(11-6-3)17-26-22(24)20-14-10-13-19(16-20)21(23)25-15-8-5-2;1-4-5-14-24-20(22)18-12-10-13-19(16-18)21(23)25-15-9-7-6-8-11-17(2)3/h13,17-18,20,22-23H,5-12,14-16,19,21H2,1-4H3;12,16-18,21-22H,5-11,13-15,19-20H2,1-4H3;12,15-16,18,20-21H,5-11,13-14,17,19H2,1-4H3;10,13-14,16,18H,4-9,11-12,15,17H2,1-3H3;10,12-13,16-17H,4-9,11,14-15H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate?
1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate has a molecular weight of 1966.85 g/mol, XLogP of 32.84, 73 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 158448860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).