3-(4-hydroxy-4-methylcyclohexyl)butanal

C11H20O2 — CID 20523393

IUPAC3-(4-hydroxy-4-methylcyclohexyl)butanal
SMILESCC(CC=O)C1CCC(C)(O)CC1
InChIInChI=1S/C11H20O2/c1-9(5-8-12)10-3-6-11(2,13)7-4-10/h8-10,13H,3-7H2,1-2H3
InChIKeyJBFNGHDRDZVHBO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.15
Rot. Bonds3

About 3-(4-hydroxy-4-methylcyclohexyl)butanal

3-(4-hydroxy-4-methylcyclohexyl)butanal (PubChem CID 20523393) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylcyclohexyl)butanal.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylcyclohexyl)butanal
PubChem CID20523393
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-(4-hydroxy-4-methylcyclohexyl)butanal
SMILESCC(CC=O)C1CCC(C)(O)CC1
InChIInChI=1S/C11H20O2/c1-9(5-8-12)10-3-6-11(2,13)7-4-10/h8-10,13H,3-7H2,1-2H3
InChIKeyJBFNGHDRDZVHBO-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.15
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
8-Hydroxy-p-menthan-3-one
CID 3014189
trans-(2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 21630930
8-Hydroxymenthone
CID 13614904
(r)-7-Hydroxy-3,7-dimethyl-octanal
CID 1550260
Cyclohexanone, 3-(4-hydroxybutyl)-2-methyl-
CID 573890
2-(1-Hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 57055171
Hydroxyisohexyl-3-cyclohexane carboxaldehyde
CID 87269184
7-Hydroxy-2,3,7-trimethyloctanal
CID 90774
7-Hydroxy-3,7-dimethylnonanal
CID 122555
4-(3-Oxopropyl)cyclohexane-1-carboxylic acid
CID 17772002

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylcyclohexyl)butanal?
The IUPAC name of 3-(4-hydroxy-4-methylcyclohexyl)butanal (CID 20523393) is 3-(4-hydroxy-4-methylcyclohexyl)butanal.
What is the SMILES notation for 3-(4-hydroxy-4-methylcyclohexyl)butanal?
The canonical SMILES for 3-(4-hydroxy-4-methylcyclohexyl)butanal is CC(CC=O)C1CCC(C)(O)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylcyclohexyl)butanal?
The InChIKey is JBFNGHDRDZVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(5-8-12)10-3-6-11(2,13)7-4-10/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 3-(4-hydroxy-4-methylcyclohexyl)butanal?
3-(4-hydroxy-4-methylcyclohexyl)butanal has a molecular weight of 184.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylcyclohexyl)butanal is sourced from PubChem (CID 20523393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).