9-cyclopropylnonyl hexanoate

C18H34O2 — CID 21445837

IUPAC9-cyclopropylnonyl hexanoate
SMILESCCCCCC(=O)OCCCCCCCCCC1CC1
InChIInChI=1S/C18H34O2/c1-2-3-9-13-18(19)20-16-11-8-6-4-5-7-10-12-17-14-15-17/h17H,2-16H2,1H3
InChIKeyGPJDQVYZFRPRSE-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.64
Rot. Bonds14

About 9-cyclopropylnonyl hexanoate

9-cyclopropylnonyl hexanoate (PubChem CID 21445837) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 9-cyclopropylnonyl hexanoate.

Molecular Properties

Compound Name9-cyclopropylnonyl hexanoate
PubChem CID21445837
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name9-cyclopropylnonyl hexanoate
SMILESCCCCCC(=O)OCCCCCCCCCC1CC1
InChIInChI=1S/C18H34O2/c1-2-3-9-13-18(19)20-16-11-8-6-4-5-7-10-12-17-14-15-17/h17H,2-16H2,1H3
InChIKeyGPJDQVYZFRPRSE-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-cyclopropylnonyl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopropylpentyl tetradecanoate
CID 21445891
13-cyclopropyltridecyl pentanoate
CID 54121613
9-cyclopropylnonyl butanoate
CID 21445863
7-cyclopropylheptyl (Z)-dodec-7-enoate
CID 70636355
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
4-cyclopropylbutyl 4-cyclopropylbutanoate
CID 22905862
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylnonyl hexanoate?
The IUPAC name of 9-cyclopropylnonyl hexanoate (CID 21445837) is 9-cyclopropylnonyl hexanoate.
What is the SMILES notation for 9-cyclopropylnonyl hexanoate?
The canonical SMILES for 9-cyclopropylnonyl hexanoate is CCCCCC(=O)OCCCCCCCCCC1CC1.
What is the InChIKey of 9-cyclopropylnonyl hexanoate?
The InChIKey is GPJDQVYZFRPRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-9-13-18(19)20-16-11-8-6-4-5-7-10-12-17-14-15-17/h17H,2-16H2,1H3.
What are the key properties of 9-cyclopropylnonyl hexanoate?
9-cyclopropylnonyl hexanoate has a molecular weight of 282.47 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylnonyl hexanoate is sourced from PubChem (CID 21445837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).