tetradecyl 4-methoxycyclohexane-1-carboxylate

C22H42O3 — CID 91695802

IUPACtetradecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(23)20-15-17-21(24-2)18-16-20/h20-21H,3-19H2,1-2H3
InChIKeyREXRAODEVPBROT-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.44
Rot. Bonds15

About tetradecyl 4-methoxycyclohexane-1-carboxylate

tetradecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695802) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is tetradecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametetradecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695802
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Nametetradecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(23)20-15-17-21(24-2)18-16-20/h20-21H,3-19H2,1-2H3
InChIKeyREXRAODEVPBROT-UHFFFAOYSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.44
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 tetradecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of tetradecyl 4-methoxycyclohexane-1-carboxylate (CID 91695802) is tetradecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for tetradecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for tetradecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of tetradecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is REXRAODEVPBROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(23)20-15-17-21(24-2)18-16-20/h20-21H,3-19H2,1-2H3.
What are the key properties of tetradecyl 4-methoxycyclohexane-1-carboxylate?
tetradecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 354.58 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).