octadecyl 4-methoxycyclohexane-1-carboxylate

C26H50O3 — CID 91696006

IUPACoctadecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C26H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(27)24-19-21-25(28-2)22-20-24/h24-25H,3-23H2,1-2H3
InChIKeyQQDXETMFWIDADB-UHFFFAOYSA-N
MW410.68 g/mol
LogP8.00
Rot. Bonds19

About octadecyl 4-methoxycyclohexane-1-carboxylate

octadecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91696006) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is octadecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctadecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91696006
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Nameoctadecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C26H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(27)24-19-21-25(28-2)22-20-24/h24-25H,3-23H2,1-2H3
InChIKeyQQDXETMFWIDADB-UHFFFAOYSA-N
XLogP8.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 58.00
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 octadecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of octadecyl 4-methoxycyclohexane-1-carboxylate (CID 91696006) is octadecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for octadecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for octadecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of octadecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is QQDXETMFWIDADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(27)24-19-21-25(28-2)22-20-24/h24-25H,3-23H2,1-2H3.
What are the key properties of octadecyl 4-methoxycyclohexane-1-carboxylate?
octadecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 410.68 g/mol, XLogP of 8.00, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91696006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).