(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

C16H18O3 — CID 142707630

IUPAC(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C=C2CCCCC2=O)cc1
InChIInChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyAUZUGWXLBGZUPP-NSHDSACASA-N
MW258.32 g/mol
LogP3.40
Rot. Bonds3

About (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid (PubChem CID 142707630) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
PubChem CID142707630
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C=C2CCCCC2=O)cc1
InChIInChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyAUZUGWXLBGZUPP-NSHDSACASA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(4-methyl-3-oxohexan-2-yl)phenyl]methylidene]cyclohexan-1-one
CID 143518972
(2Z)-2-[(4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642964
2-[(4-tert-butylphenyl)methylidene]cyclohexan-1-one
CID 72644283
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(2E)-2-[(4-ethylphenyl)methylidene]cyclopentan-1-one
CID 122707370
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
2-[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 68643092
[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
CID 177483951
2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one
CID 175427609
(2Z)-2-[(4-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68642647
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid (CID 142707630) is (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(C=C2CCCCC2=O)cc1.
What is the InChIKey of (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
The InChIKey is AUZUGWXLBGZUPP-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 142707630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).