2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid

C14H14O3 — CID 92979676

IUPAC2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCC(c2ccccc2)=CC1=O
InChIInChI=1S/C14H14O3/c15-13-8-11(10-4-2-1-3-5-10)6-7-12(13)9-14(16)17/h1-5,8,12H,6-7,9H2,(H,16,17)/t12-/m0/s1
InChIKeyCKQJLFJSJUIOEL-LBPRGKRZSA-N
MW230.26 g/mol
LogP2.52
Rot. Bonds3

About 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid

2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid (PubChem CID 92979676) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid
PubChem CID92979676
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCC(c2ccccc2)=CC1=O
InChIInChI=1S/C14H14O3/c15-13-8-11(10-4-2-1-3-5-10)6-7-12(13)9-14(16)17/h1-5,8,12H,6-7,9H2,(H,16,17)/t12-/m0/s1
InChIKeyCKQJLFJSJUIOEL-LBPRGKRZSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid (CID 92979676) is 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid is O=C(O)C[C@@H]1CCC(c2ccccc2)=CC1=O.
What is the InChIKey of 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid?
The InChIKey is CKQJLFJSJUIOEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14O3/c15-13-8-11(10-4-2-1-3-5-10)6-7-12(13)9-14(16)17/h1-5,8,12H,6-7,9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid?
2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid has a molecular weight of 230.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 92979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).