methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate

C19H36O2 — CID 91697167

IUPACmethyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate
SMILESCCCCCCCCC[C@@H]1CCC[C@H]1CCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-12-17-13-10-14-18(17)15-11-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyCRHWSRFJUMGSHR-MSOLQXFVSA-N
MW296.50 g/mol
LogP5.89
Rot. Bonds12

About methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate

methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate (PubChem CID 91697167) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate
PubChem CID91697167
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namemethyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate
SMILESCCCCCCCCC[C@@H]1CCC[C@H]1CCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-12-17-13-10-14-18(17)15-11-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyCRHWSRFJUMGSHR-MSOLQXFVSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate 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

Methyl 16-methylheptadecanoate
CID 110444
Hexyldecyl Laurate
CID 118154
2-Propylheptyl octanoate
CID 11855339
2-Ethylhexyl isohexadecanoate
CID 53749398
Phytanate
CID 11966211
Methyl 14-methylpentadecanoate
CID 21205
Methyl 12-methyltetradecanoate
CID 21206
Methyl 14-methylhexadecanoate
CID 520159
Ethylhexyl Isostearate
CID 10294193
Butyloctyl Palmitate
CID 71587533
Methyl 16-methyloctadecanoate
CID 520158
Methyl 6-methyloctanoate
CID 523245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate?
The IUPAC name of methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate (CID 91697167) is methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate?
The canonical SMILES for methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate is CCCCCCCCC[C@@H]1CCC[C@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate?
The InChIKey is CRHWSRFJUMGSHR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-12-17-13-10-14-18(17)15-11-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate?
methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate has a molecular weight of 296.50 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R)-2-nonylcyclopentyl]butanoate is sourced from PubChem (CID 91697167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).