pentadecyl 4-methoxycyclohexane-1-carboxylate

C23H44O3 — CID 91695800

IUPACpentadecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C23H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23(24)21-16-18-22(25-2)19-17-21/h21-22H,3-20H2,1-2H3
InChIKeyOUQFWRFMFWNXKB-UHFFFAOYSA-N
MW368.60 g/mol
LogP6.83
Rot. Bonds16

About pentadecyl 4-methoxycyclohexane-1-carboxylate

pentadecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695800) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is pentadecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentadecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695800
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Namepentadecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C23H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23(24)21-16-18-22(25-2)19-17-21/h21-22H,3-20H2,1-2H3
InChIKeyOUQFWRFMFWNXKB-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.83
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 pentadecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of pentadecyl 4-methoxycyclohexane-1-carboxylate (CID 91695800) is pentadecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for pentadecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for pentadecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of pentadecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is OUQFWRFMFWNXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23(24)21-16-18-22(25-2)19-17-21/h21-22H,3-20H2,1-2H3.
What are the key properties of pentadecyl 4-methoxycyclohexane-1-carboxylate?
pentadecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 368.60 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).