1-cycloheptylethyl undecanoate

C20H38O2 — CID 173328758

IUPAC1-cycloheptylethyl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)C1CCCCCC1
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-14-17-20(21)22-18(2)19-15-12-10-11-13-16-19/h18-19H,3-17H2,1-2H3
InChIKeyFGRHUJQDRNRPNS-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds11

About 1-cycloheptylethyl undecanoate

1-cycloheptylethyl undecanoate (PubChem CID 173328758) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 1-cycloheptylethyl undecanoate.

Molecular Properties

Compound Name1-cycloheptylethyl undecanoate
PubChem CID173328758
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name1-cycloheptylethyl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)C1CCCCCC1
InChIInChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-14-17-20(21)22-18(2)19-15-12-10-11-13-16-19/h18-19H,3-17H2,1-2H3
InChIKeyFGRHUJQDRNRPNS-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.42
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-cyclohexylethyl tridecanoate
CID 173328864
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-cycloheptylethyl undecanoate?
The IUPAC name of 1-cycloheptylethyl undecanoate (CID 173328758) is 1-cycloheptylethyl undecanoate.
What is the SMILES notation for 1-cycloheptylethyl undecanoate?
The canonical SMILES for 1-cycloheptylethyl undecanoate is CCCCCCCCCCC(=O)OC(C)C1CCCCCC1.
What is the InChIKey of 1-cycloheptylethyl undecanoate?
The InChIKey is FGRHUJQDRNRPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-14-17-20(21)22-18(2)19-15-12-10-11-13-16-19/h18-19H,3-17H2,1-2H3.
What are the key properties of 1-cycloheptylethyl undecanoate?
1-cycloheptylethyl undecanoate has a molecular weight of 310.52 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptylethyl undecanoate is sourced from PubChem (CID 173328758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).