4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde

C13H24O3 — CID 121460765

IUPAC4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde
SMILESCC(C(CO)CO)C1CCC(C)(C=O)CC1
InChIInChI=1S/C13H24O3/c1-10(12(7-14)8-15)11-3-5-13(2,9-16)6-4-11/h9-12,14-15H,3-8H2,1-2H3
InChIKeyURHVTKVTRVMYMK-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.62
Rot. Bonds5

About 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde

4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde (PubChem CID 121460765) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde
PubChem CID121460765
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde
SMILESCC(C(CO)CO)C1CCC(C)(C=O)CC1
InChIInChI=1S/C13H24O3/c1-10(12(7-14)8-15)11-3-5-13(2,9-16)6-4-11/h9-12,14-15H,3-8H2,1-2H3
InChIKeyURHVTKVTRVMYMK-UHFFFAOYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde (CID 121460765) is 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde is CC(C(CO)CO)C1CCC(C)(C=O)CC1.
What is the InChIKey of 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde?
The InChIKey is URHVTKVTRVMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(12(7-14)8-15)11-3-5-13(2,9-16)6-4-11/h9-12,14-15H,3-8H2,1-2H3.
What are the key properties of 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde?
4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde has a molecular weight of 228.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-(hydroxymethyl)butan-2-yl]-1-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 121460765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).