dodecyl 4-methoxycyclohexane-1-carboxylate

C20H38O3 — CID 91695750

IUPACdodecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-17-23-20(21)18-13-15-19(22-2)16-14-18/h18-19H,3-17H2,1-2H3
InChIKeyJNAHGXAZZOAPEA-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.66
Rot. Bonds13

About dodecyl 4-methoxycyclohexane-1-carboxylate

dodecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695750) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is dodecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namedodecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695750
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Namedodecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-17-23-20(21)18-13-15-19(22-2)16-14-18/h18-19H,3-17H2,1-2H3
InChIKeyJNAHGXAZZOAPEA-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
Rac-(1r,4r)-4-methoxycyclohexane-1-carboxylic acid
CID 736153
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
Dodecyl cyclohexanecarboxylate
CID 582159
4OcHCaAtFcH
CID 21351024
4OcHCaA2cH
CID 21351039
4OcHCaAFcH
CID 21351041
4-(Acetyloxy)cyclohexanecarboxylic acid
CID 759245
Decyl cyclohexanecarboxylate
CID 582158
Methylcyclohexyl laurate
CID 44152546
Rac-(1r,4r)-4-(pentyloxy)cyclohexane-1-carboxylic acid
CID 15491616
4-Ethoxycyclohexane-1-carboxylic acid
CID 21196867

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of dodecyl 4-methoxycyclohexane-1-carboxylate (CID 91695750) is dodecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for dodecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for dodecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of dodecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is JNAHGXAZZOAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-17-23-20(21)18-13-15-19(22-2)16-14-18/h18-19H,3-17H2,1-2H3.
What are the key properties of dodecyl 4-methoxycyclohexane-1-carboxylate?
dodecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 326.52 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).