methyl (3S)-3-(cyclopenten-1-yl)butanoate

C10H16O2 — CID 134993813

IUPACmethyl (3S)-3-(cyclopenten-1-yl)butanoate
SMILESCOC(=O)C[C@H](C)C1=CCCC1
InChIInChI=1S/C10H16O2/c1-8(7-10(11)12-2)9-5-3-4-6-9/h5,8H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyYXETWWONFFTDCU-QMMMGPOBSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds3

About methyl (3S)-3-(cyclopenten-1-yl)butanoate

methyl (3S)-3-(cyclopenten-1-yl)butanoate (PubChem CID 134993813) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl (3S)-3-(cyclopenten-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(cyclopenten-1-yl)butanoate
PubChem CID134993813
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl (3S)-3-(cyclopenten-1-yl)butanoate
SMILESCOC(=O)C[C@H](C)C1=CCCC1
InChIInChI=1S/C10H16O2/c1-8(7-10(11)12-2)9-5-3-4-6-9/h5,8H,3-4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyYXETWWONFFTDCU-QMMMGPOBSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(cyclopenten-1-yl)butanoate?
The IUPAC name of methyl (3S)-3-(cyclopenten-1-yl)butanoate (CID 134993813) is methyl (3S)-3-(cyclopenten-1-yl)butanoate.
What is the SMILES notation for methyl (3S)-3-(cyclopenten-1-yl)butanoate?
The canonical SMILES for methyl (3S)-3-(cyclopenten-1-yl)butanoate is COC(=O)C[C@H](C)C1=CCCC1.
What is the InChIKey of methyl (3S)-3-(cyclopenten-1-yl)butanoate?
The InChIKey is YXETWWONFFTDCU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(7-10(11)12-2)9-5-3-4-6-9/h5,8H,3-4,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-(cyclopenten-1-yl)butanoate?
methyl (3S)-3-(cyclopenten-1-yl)butanoate has a molecular weight of 168.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(cyclopenten-1-yl)butanoate is sourced from PubChem (CID 134993813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).