1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate

C23H42O4 — CID 66983673

IUPAC1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C23H42O4/c1-4-7-9-14-19(13-6-3)18-27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyKZRQQPXNFKRWOK-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.07
Rot. Bonds14

About 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate

1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate (PubChem CID 66983673) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
PubChem CID66983673
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C23H42O4/c1-4-7-9-14-19(13-6-3)18-27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyKZRQQPXNFKRWOK-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-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

1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-[2-(2-propylheptoxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 66984031
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262598
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate (CID 66983673) is 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OCC(CCC)CCCCC.
What is the InChIKey of 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is KZRQQPXNFKRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-7-9-14-19(13-6-3)18-27-23(25)21-16-11-10-15-20(21)22(24)26-17-12-8-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate?
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 382.59 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).