(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid

C12H12O3 — CID 59855121

IUPAC(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQFYGPUAIMQUIOO-JTQLQIEISA-N
MW204.22 g/mol
LogP1.97
Rot. Bonds3

About (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid

(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid (PubChem CID 59855121) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
PubChem CID59855121
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQFYGPUAIMQUIOO-JTQLQIEISA-N
XLogP1.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
CID 131986251
(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide
CID 143797202
(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
CID 71263337
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
CID 130331840
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-(4-hydroxyphenyl)hex-4-ynal
CID 118155735
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid (CID 59855121) is (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(O)cc1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid?
The InChIKey is QFYGPUAIMQUIOO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid?
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid is sourced from PubChem (CID 59855121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).