tridecyl 4-methoxycyclohexane-1-carboxylate

C21H40O3 — CID 91695751

IUPACtridecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-24-21(22)19-14-16-20(23-2)17-15-19/h19-20H,3-18H2,1-2H3
InChIKeyLIKUENJUJVSIDS-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.05
Rot. Bonds14

About tridecyl 4-methoxycyclohexane-1-carboxylate

tridecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695751) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is tridecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametridecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695751
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nametridecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-24-21(22)19-14-16-20(23-2)17-15-19/h19-20H,3-18H2,1-2H3
InChIKeyLIKUENJUJVSIDS-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.05
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 tridecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of tridecyl 4-methoxycyclohexane-1-carboxylate (CID 91695751) is tridecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for tridecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for tridecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of tridecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is LIKUENJUJVSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-24-21(22)19-14-16-20(23-2)17-15-19/h19-20H,3-18H2,1-2H3.
What are the key properties of tridecyl 4-methoxycyclohexane-1-carboxylate?
tridecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 340.55 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).