3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate

C31H58O4 — CID 90786566

IUPAC3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCCCCC(C)C)C1
InChIInChI=1S/C31H58O4/c1-4-5-6-7-8-12-15-18-24-34-30(32)28-22-20-23-29(26-28)31(33)35-25-19-16-13-10-9-11-14-17-21-27(2)3/h27-29H,4-26H2,1-3H3
InChIKeyBUMNUFAHBVJKHO-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.19
Rot. Bonds22

About 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate

3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate (PubChem CID 90786566) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
PubChem CID90786566
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCCCCC(C)C)C1
InChIInChI=1S/C31H58O4/c1-4-5-6-7-8-12-15-18-24-34-30(32)28-22-20-23-29(26-28)31(33)35-25-19-16-13-10-9-11-14-17-21-27(2)3/h27-29H,4-26H2,1-3H3
InChIKeyBUMNUFAHBVJKHO-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609

Frequently Asked Questions

What is the IUPAC name of 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate (CID 90786566) is 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate is CCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCCCCC(C)C)C1.
What is the InChIKey of 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is BUMNUFAHBVJKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-4-5-6-7-8-12-15-18-24-34-30(32)28-22-20-23-29(26-28)31(33)35-25-19-16-13-10-9-11-14-17-21-27(2)3/h27-29H,4-26H2,1-3H3.
What are the key properties of 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate?
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 494.80 g/mol, XLogP of 9.19, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 90786566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).