1-cyclohexylethyl tridecanoate

C21H40O2 — CID 173328864

IUPAC1-cyclohexylethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(C)C1CCCCC1
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19(2)20-16-13-12-14-17-20/h19-20H,3-18H2,1-2H3
InChIKeyHTXLVQNVELJLTG-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.81
Rot. Bonds13

About 1-cyclohexylethyl tridecanoate

1-cyclohexylethyl tridecanoate (PubChem CID 173328864) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-cyclohexylethyl tridecanoate.

Molecular Properties

Compound Name1-cyclohexylethyl tridecanoate
PubChem CID173328864
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name1-cyclohexylethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(C)C1CCCCC1
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19(2)20-16-13-12-14-17-20/h19-20H,3-18H2,1-2H3
InChIKeyHTXLVQNVELJLTG-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptylethyl undecanoate
CID 173328758
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
[cyclobutyl(iodo)methyl] hexadecanoate
CID 172566820
propan-2-yl undecanoate
CID 3016538
1-cyclohexylethyl N-nonylcarbamate
CID 123611049
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
[cyclopropyl(iodo)methyl] hexadecanoate
CID 172567192
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
dicyclohexylmethylsilyl hexanoate
CID 150527501
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
1-cyclohexylethyl 2-cyanoacetate
CID 151690528
1-hydroxyethyl hexadecanoate
CID 87454687

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethyl tridecanoate?
The IUPAC name of 1-cyclohexylethyl tridecanoate (CID 173328864) is 1-cyclohexylethyl tridecanoate.
What is the SMILES notation for 1-cyclohexylethyl tridecanoate?
The canonical SMILES for 1-cyclohexylethyl tridecanoate is CCCCCCCCCCCCC(=O)OC(C)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethyl tridecanoate?
The InChIKey is HTXLVQNVELJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19(2)20-16-13-12-14-17-20/h19-20H,3-18H2,1-2H3.
What are the key properties of 1-cyclohexylethyl tridecanoate?
1-cyclohexylethyl tridecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethyl tridecanoate is sourced from PubChem (CID 173328864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).