3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde

C13H24O2 — CID 87269184

IUPAC3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde
SMILESCC(C)CCCC1(O)CCCC(C=O)C1
InChIInChI=1S/C13H24O2/c1-11(2)5-3-7-13(15)8-4-6-12(9-13)10-14/h10-12,15H,3-9H2,1-2H3
InChIKeyOHASRCGRJCMLKN-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.93
Rot. Bonds5

About 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde

3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde (PubChem CID 87269184) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde
PubChem CID87269184
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde
SMILESCC(C)CCCC1(O)CCCC(C=O)C1
InChIInChI=1S/C13H24O2/c1-11(2)5-3-7-13(15)8-4-6-12(9-13)10-14/h10-12,15H,3-9H2,1-2H3
InChIKeyOHASRCGRJCMLKN-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.93
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
7-Hydroxy-2,3,7-trimethyloctanal
CID 90774
7-Hydroxy-3,7-dimethylnonanal
CID 122555
2,4,8,8,8-Pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal
CID 87607493
3-[4-(2-Hydroxy-2-methylpropyl)cyclohexyl]propanal
CID 155166872
3-(1-Hydroxycyclohexyl)butanal
CID 130026418
3-Hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 84733338
2-(4-Hydroxy-4-methylcyclohexyl)propanal
CID 130035292
9-Hydroxy-2,5,9-trimethyldecanal
CID 12696797

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde (CID 87269184) is 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde is CC(C)CCCC1(O)CCCC(C=O)C1.
What is the InChIKey of 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde?
The InChIKey is OHASRCGRJCMLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-11(2)5-3-7-13(15)8-4-6-12(9-13)10-14/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde?
3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde has a molecular weight of 212.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methylpentyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 87269184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).