undecyl 4-methoxycyclohexane-1-carboxylate

C19H36O3 — CID 91695749

IUPACundecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-16-22-19(20)17-12-14-18(21-2)15-13-17/h17-18H,3-16H2,1-2H3
InChIKeySYLVEEBBBQYINJ-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.27
Rot. Bonds12

About undecyl 4-methoxycyclohexane-1-carboxylate

undecyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695749) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is undecyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameundecyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695749
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Nameundecyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-16-22-19(20)17-12-14-18(21-2)15-13-17/h17-18H,3-16H2,1-2H3
InChIKeySYLVEEBBBQYINJ-UHFFFAOYSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.27
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 undecyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of undecyl 4-methoxycyclohexane-1-carboxylate (CID 91695749) is undecyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for undecyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for undecyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of undecyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is SYLVEEBBBQYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-16-22-19(20)17-12-14-18(21-2)15-13-17/h17-18H,3-16H2,1-2H3.
What are the key properties of undecyl 4-methoxycyclohexane-1-carboxylate?
undecyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 312.49 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).