2-(4-hydroxy-4-methylcyclohexyl)propanal

C10H18O2 — CID 130035292

IUPAC2-(4-hydroxy-4-methylcyclohexyl)propanal
SMILESCC(C=O)C1CCC(C)(O)CC1
InChIInChI=1S/C10H18O2/c1-8(7-11)9-3-5-10(2,12)6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyBPKBAXKEFRMYQN-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds2

About 2-(4-hydroxy-4-methylcyclohexyl)propanal

2-(4-hydroxy-4-methylcyclohexyl)propanal (PubChem CID 130035292) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylcyclohexyl)propanal.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylcyclohexyl)propanal
PubChem CID130035292
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-(4-hydroxy-4-methylcyclohexyl)propanal
SMILESCC(C=O)C1CCC(C)(O)CC1
InChIInChI=1S/C10H18O2/c1-8(7-11)9-3-5-10(2,12)6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyBPKBAXKEFRMYQN-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hydroxycitronellal
CID 7888
(S)-7-hydroxy-3,7-dimethyloctanal
CID 1715134
6-Hydroxy-2,6-dimethylheptanal
CID 20554059
(r)-7-Hydroxy-3,7-dimethyl-octanal
CID 1550260
Hydroxyisohexyl-3-cyclohexane carboxaldehyde
CID 87269184
7-Hydroxy-2,3,7-trimethyloctanal
CID 90774
7-Hydroxy-3,7-dimethylnonanal
CID 122555
2-Hydroxy-2-methyl-5-propan-2-ylcyclohexan-1-one
CID 68350510
2,4,8,8,8-Pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal
CID 87607493
3-[4-(2-Hydroxy-2-methylpropyl)cyclohexyl]propanal
CID 155166872
5-(Hydroxymethyl)-2-propan-2-ylcyclohexan-1-one
CID 45096467
3-(1-Hydroxycyclohexyl)butanal
CID 130026418

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylcyclohexyl)propanal?
The IUPAC name of 2-(4-hydroxy-4-methylcyclohexyl)propanal (CID 130035292) is 2-(4-hydroxy-4-methylcyclohexyl)propanal.
What is the SMILES notation for 2-(4-hydroxy-4-methylcyclohexyl)propanal?
The canonical SMILES for 2-(4-hydroxy-4-methylcyclohexyl)propanal is CC(C=O)C1CCC(C)(O)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylcyclohexyl)propanal?
The InChIKey is BPKBAXKEFRMYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(7-11)9-3-5-10(2,12)6-4-9/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 2-(4-hydroxy-4-methylcyclohexyl)propanal?
2-(4-hydroxy-4-methylcyclohexyl)propanal has a molecular weight of 170.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylcyclohexyl)propanal is sourced from PubChem (CID 130035292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).