4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate

C24H44O4 — CID 66983804

IUPAC4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCOC(=O)C1CCC(C(=O)OCCCCCCCCC(C)C)CC1
InChIInChI=1S/C24H44O4/c1-4-5-11-18-27-23(25)21-14-16-22(17-15-21)24(26)28-19-12-9-7-6-8-10-13-20(2)3/h20-22H,4-19H2,1-3H3
InChIKeyHSDNDVWGHZSKPI-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.46
Rot. Bonds15

About 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate

4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate (PubChem CID 66983804) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
PubChem CID66983804
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCOC(=O)C1CCC(C(=O)OCCCCCCCCC(C)C)CC1
InChIInChI=1S/C24H44O4/c1-4-5-11-18-27-23(25)21-14-16-22(17-15-21)24(26)28-19-12-9-7-6-8-10-13-20(2)3/h20-22H,4-19H2,1-3H3
InChIKeyHSDNDVWGHZSKPI-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-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

4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
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-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate (CID 66983804) is 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate is CCCCCOC(=O)C1CCC(C(=O)OCCCCCCCCC(C)C)CC1.
What is the InChIKey of 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate?
The InChIKey is HSDNDVWGHZSKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-11-18-27-23(25)21-14-16-22(17-15-21)24(26)28-19-12-9-7-6-8-10-13-20(2)3/h20-22H,4-19H2,1-3H3.
What are the key properties of 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate?
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66983804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).