hexadecyl 4-methoxycyclohexane-1-carboxylate

C24H46O3 — CID 91696007

IUPAChexadecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C24H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(25)22-17-19-23(26-2)20-18-22/h22-23H,3-21H2,1-2H3
InChIKeyGCCYIZQARKLHMY-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.22
Rot. Bonds17

About hexadecyl 4-methoxycyclohexane-1-carboxylate

hexadecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91696007) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is hexadecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namehexadecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91696007
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Namehexadecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C24H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(25)22-17-19-23(26-2)20-18-22/h22-23H,3-21H2,1-2H3
InChIKeyGCCYIZQARKLHMY-UHFFFAOYSA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.22
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 hexadecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of hexadecyl 4-methoxycyclohexane-1-carboxylate (CID 91696007) is hexadecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for hexadecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for hexadecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of hexadecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is GCCYIZQARKLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24(25)22-17-19-23(26-2)20-18-22/h22-23H,3-21H2,1-2H3.
What are the key properties of hexadecyl 4-methoxycyclohexane-1-carboxylate?
hexadecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 382.63 g/mol, XLogP of 7.22, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).