1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate

C25H46O4 — CID 69474239

IUPAC1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCC
InChIInChI=1S/C25H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-29-25(27)23-19-16-15-18-22(23)24(26)28-20-4-2/h22-23H,3-21H2,1-2H3
InChIKeyHBXYORSRCAAHHF-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.99
Rot. Bonds17

About 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate

1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate (PubChem CID 69474239) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
PubChem CID69474239
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCC
InChIInChI=1S/C25H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-29-25(27)23-19-16-15-18-22(23)24(26)28-20-4-2/h22-23H,3-21H2,1-2H3
InChIKeyHBXYORSRCAAHHF-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-propyl 2-O-tetradecyl 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

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
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
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate (CID 69474239) is 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCCC.
What is the InChIKey of 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate?
The InChIKey is HBXYORSRCAAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-29-25(27)23-19-16-15-18-22(23)24(26)28-20-4-2/h22-23H,3-21H2,1-2H3.
What are the key properties of 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate?
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 69474239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).