4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate

C64H92O18 — CID 161108874

IUPAC4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate
SMILESCC(C)CCOC(=O)c1ccc(C(=O)OC2COC(C(C)C)OC2)cc1.CCCC(CC)CC1OCC(OC(=O)c2ccc(C(=O)OCCC(C)C)cc2)CO1.CCCC1OCC(OC(=O)c2ccc(C(=O)OCCC(C)C)cc2)CO1
InChIInChI=1S/C24H36O6.2C20H28O6/c1-5-7-18(6-2)14-22-28-15-21(16-29-22)30-24(26)20-10-8-19(9-11-20)23(25)27-13-12-17(3)4;1-13(2)9-10-23-18(21)15-5-7-16(8-6-15)19(22)26-17-11-24-20(14(3)4)25-12-17;1-4-5-18-24-12-17(13-25-18)26-20(22)16-8-6-15(7-9-16)19(21)23-11-10-14(2)3/h8-11,17-18,21-22H,5-7,12-16H2,1-4H3;5-8,13-14,17,20H,9-12H2,1-4H3;6-9,14,17-18H,4-5,10-13H2,1-3H3
InChIKeyUJKWHXGKWVEMHB-UHFFFAOYSA-N
MW1149.42 g/mol
LogP12.04
Rot. Bonds26

About 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate

4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate (PubChem CID 161108874) has the molecular formula C64H92O18 and a molecular weight of 1149.42 g/mol. Its IUPAC name is 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate
PubChem CID161108874
Molecular FormulaC64H92O18
Molecular Weight1149.42 g/mol
Exact Mass1148.63
IUPAC Name4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate
SMILESCC(C)CCOC(=O)c1ccc(C(=O)OC2COC(C(C)C)OC2)cc1.CCCC(CC)CC1OCC(OC(=O)c2ccc(C(=O)OCCC(C)C)cc2)CO1.CCCC1OCC(OC(=O)c2ccc(C(=O)OCCC(C)C)cc2)CO1
InChIInChI=1S/C24H36O6.2C20H28O6/c1-5-7-18(6-2)14-22-28-15-21(16-29-22)30-24(26)20-10-8-19(9-11-20)23(25)27-13-12-17(3)4;1-13(2)9-10-23-18(21)15-5-7-16(8-6-15)19(22)26-17-11-24-20(14(3)4)25-12-17;1-4-5-18-24-12-17(13-25-18)26-20(22)16-8-6-15(7-9-16)19(21)23-11-10-14(2)3/h8-11,17-18,21-22H,5-7,12-16H2,1-4H3;5-8,13-14,17,20H,9-12H2,1-4H3;6-9,14,17-18H,4-5,10-13H2,1-3H3
InChIKeyUJKWHXGKWVEMHB-UHFFFAOYSA-N
XLogP12.04
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.42
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91724643
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
3-ethylpentyl 4-acetyloxybenzoate
CID 89326686
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
3-methylbutyl pyridine-4-carboxylate
CID 12509138
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
(2-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-(2-ethylpentyl)benzoate
CID 21063320
3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170770

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate (CID 161108874) is 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate is CC(C)CCOC(=O)c1ccc(C(=O)OC2COC(C(C)C)OC2)cc1.CCCC(CC)CC1OCC(OC(=O)c2ccc(C(=O)OCCC(C)C)cc2)CO1.CCCC1OCC(OC(=O)c2ccc(C(=O)OCCC(C)C)cc2)CO1.
What is the InChIKey of 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate?
The InChIKey is UJKWHXGKWVEMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6.2C20H28O6/c1-5-7-18(6-2)14-22-28-15-21(16-29-22)30-24(26)20-10-8-19(9-11-20)23(25)27-13-12-17(3)4;1-13(2)9-10-23-18(21)15-5-7-16(8-6-15)19(22)26-17-11-24-20(14(3)4)25-12-17;1-4-5-18-24-12-17(13-25-18)26-20(22)16-8-6-15(7-9-16)19(21)23-11-10-14(2)3/h8-11,17-18,21-22H,5-7,12-16H2,1-4H3;5-8,13-14,17,20H,9-12H2,1-4H3;6-9,14,17-18H,4-5,10-13H2,1-3H3.
What are the key properties of 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate?
4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate has a molecular weight of 1149.42 g/mol, XLogP of 12.04, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 161108874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).