(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde

C11H14O3 — CID 97049623

IUPAC(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC(=O)[C@](C)(O)[C@@]1(C=O)C=CC=CC1
InChIInChI=1S/C11H14O3/c1-9(13)10(2,14)11(8-12)6-4-3-5-7-11/h3-6,8,14H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeySTVSXBRALZGICO-QWRGUYRKSA-N
MW194.23 g/mol
LogP1.03
Rot. Bonds3

About (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde

(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 97049623) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID97049623
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
SMILESCC(=O)[C@](C)(O)[C@@]1(C=O)C=CC=CC1
InChIInChI=1S/C11H14O3/c1-9(13)10(2,14)11(8-12)6-4-3-5-7-11/h3-6,8,14H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeySTVSXBRALZGICO-QWRGUYRKSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-1-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 70423726
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
1-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
CID 18921248
(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid
CID 142702865
1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 141023556
2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
CID 151519644
N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]acetamide
CID 174428566
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
CID 146279354
[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene
CID 86744755
1-ethynylcyclohexa-2,4-diene-1-carbaldehyde
CID 142677543
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde (CID 97049623) is (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde is CC(=O)[C@](C)(O)[C@@]1(C=O)C=CC=CC1.
What is the InChIKey of (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is STVSXBRALZGICO-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(13)10(2,14)11(8-12)6-4-3-5-7-11/h3-6,8,14H,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde?
(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 97049623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).