methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate

C19H36O2 — CID 101259180

IUPACmethyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
SMILESCCCC[C@H]1CCC[C@@H]1CCCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-12-17-14-11-15-18(17)13-9-7-5-6-8-10-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyLFIBOCIUNNYIJD-ROUUACIJSA-N
MW296.50 g/mol
LogP5.89
Rot. Bonds12

About methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate

methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate (PubChem CID 101259180) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
PubChem CID101259180
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namemethyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
SMILESCCCC[C@H]1CCC[C@@H]1CCCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-12-17-14-11-15-18(17)13-9-7-5-6-8-10-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyLFIBOCIUNNYIJD-ROUUACIJSA-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'}

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Related Compounds

methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
CID 176900201
10-(2-butylcyclopentyl)decan-2-one
CID 71171350
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate?
The IUPAC name of methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate (CID 101259180) is methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate.
What is the SMILES notation for methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate?
The canonical SMILES for methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate is CCCC[C@H]1CCC[C@@H]1CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate?
The InChIKey is LFIBOCIUNNYIJD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-4-12-17-14-11-15-18(17)13-9-7-5-6-8-10-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate?
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate 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 9-[(1S,2S)-2-butylcyclopentyl]nonanoate is sourced from PubChem (CID 101259180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).