1-hydroxy-2-oxocyclohexane-1-carbaldehyde

C7H10O3 — CID 59771917

IUPAC1-hydroxy-2-oxocyclohexane-1-carbaldehyde
SMILESO=CC1(O)CCCCC1=O
InChIInChI=1S/C7H10O3/c8-5-7(10)4-2-1-3-6(7)9/h5,10H,1-4H2
InChIKeyCTVOBXCLBPKKFK-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.06
Rot. Bonds1

About 1-hydroxy-2-oxocyclohexane-1-carbaldehyde

1-hydroxy-2-oxocyclohexane-1-carbaldehyde (PubChem CID 59771917) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 1-hydroxy-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-hydroxy-2-oxocyclohexane-1-carbaldehyde
PubChem CID59771917
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name1-hydroxy-2-oxocyclohexane-1-carbaldehyde
SMILESO=CC1(O)CCCCC1=O
InChIInChI=1S/C7H10O3/c8-5-7(10)4-2-1-3-6(7)9/h5,10H,1-4H2
InChIKeyCTVOBXCLBPKKFK-UHFFFAOYSA-N
XLogP0.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-2-methylcyclohexan-1-one
CID 12395949
1-Hydroxycyclohexanecarbaldehyde
CID 12517167
2-Acetyl-2-hydroxycyclohexanon
CID 86186161
4-Fluoro-1-hydroxycyclohexane-1-carbaldehyde
CID 121280951
4,4-Difluoro-1-hydroxycyclohexane-1-carbaldehyde
CID 134421167
(2R)-2-hydroxy-2-methylcyclohexan-1-one
CID 12395950
2-(1-Hydroxycyclohexyl)-2-oxoacetaldehyde
CID 87649490
2-Hydroxy-2-methylcyclohexane-1,3-dione
CID 130029479
1-Methoxy-2-oxocyclohexane-1-carbaldehyde
CID 141722725
2-Acetyl-2-hydroxy-3-oxohexanal
CID 173165711
1-Hydroperoxycyclohexane-1-carbaldehyde
CID 174537932
(2S)-2-hydroxy-2-methylcyclohexan-1-one
CID 12395951

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 1-hydroxy-2-oxocyclohexane-1-carbaldehyde (CID 59771917) is 1-hydroxy-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-hydroxy-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 1-hydroxy-2-oxocyclohexane-1-carbaldehyde is O=CC1(O)CCCCC1=O.
What is the InChIKey of 1-hydroxy-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is CTVOBXCLBPKKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-5-7(10)4-2-1-3-6(7)9/h5,10H,1-4H2.
What are the key properties of 1-hydroxy-2-oxocyclohexane-1-carbaldehyde?
1-hydroxy-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 142.15 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 59771917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).