2-[(1S)-cyclohex-3-en-1-yl]acetic acid

C8H12O2 — CID 13265741

IUPAC2-[(1S)-cyclohex-3-en-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC=CCC1
InChIInChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H,9,10)/t7-/m1/s1
InChIKeyZSSAXGUMEUVSOC-SSDOTTSWSA-N
MW140.18 g/mol
LogP1.82
Rot. Bonds2

About 2-[(1S)-cyclohex-3-en-1-yl]acetic acid

2-[(1S)-cyclohex-3-en-1-yl]acetic acid (PubChem CID 13265741) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-[(1S)-cyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-cyclohex-3-en-1-yl]acetic acid
PubChem CID13265741
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-[(1S)-cyclohex-3-en-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC=CCC1
InChIInChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H,9,10)/t7-/m1/s1
InChIKeyZSSAXGUMEUVSOC-SSDOTTSWSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(1S)-cyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-cyclohex-3-en-1-yl]acetic acid (CID 13265741) is 2-[(1S)-cyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-cyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-cyclohex-3-en-1-yl]acetic acid is O=C(O)C[C@@H]1CC=CCC1.
What is the InChIKey of 2-[(1S)-cyclohex-3-en-1-yl]acetic acid?
The InChIKey is ZSSAXGUMEUVSOC-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H,9,10)/t7-/m1/s1.
What are the key properties of 2-[(1S)-cyclohex-3-en-1-yl]acetic acid?
2-[(1S)-cyclohex-3-en-1-yl]acetic acid has a molecular weight of 140.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 13265741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).