1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate

C30H56O4 — CID 66983232

IUPAC1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1CCCCC1C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C30H56O4/c1-5-7-13-20-26(18-6-2)24-34-30(32)28-22-16-15-21-27(28)29(31)33-23-17-12-10-8-9-11-14-19-25(3)4/h25-28H,5-24H2,1-4H3
InChIKeyZULTVJFSQUQRRG-UHFFFAOYSA-N
MW480.77 g/mol
LogP8.65
Rot. Bonds20

About 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate

1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate (PubChem CID 66983232) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
PubChem CID66983232
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1CCCCC1C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C30H56O4/c1-5-7-13-20-26(18-6-2)24-34-30(32)28-22-16-15-21-27(28)29(31)33-23-17-12-10-8-9-11-14-19-25(3)4/h25-28H,5-24H2,1-4H3
InChIKeyZULTVJFSQUQRRG-UHFFFAOYSA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056

Frequently Asked Questions

What is the IUPAC name of 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate (CID 66983232) is 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate is CCCCCC(CCC)COC(=O)C1CCCCC1C(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is ZULTVJFSQUQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-5-7-13-20-26(18-6-2)24-34-30(32)28-22-16-15-21-27(28)29(31)33-23-17-12-10-8-9-11-14-19-25(3)4/h25-28H,5-24H2,1-4H3.
What are the key properties of 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 480.77 g/mol, XLogP of 8.65, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).