1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

C13H22O2 — CID 50902687

IUPAC1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
SMILESCC(C)CCC(O)C1(C=O)CC=CCC1
InChIInChI=1S/C13H22O2/c1-11(2)6-7-12(15)13(10-14)8-4-3-5-9-13/h3-4,10-12,15H,5-9H2,1-2H3
InChIKeyKFUSXLKGBVNKFG-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds5

About 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 50902687) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
PubChem CID50902687
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
SMILESCC(C)CCC(O)C1(C=O)CC=CCC1
InChIInChI=1S/C13H22O2/c1-11(2)6-7-12(15)13(10-14)8-4-3-5-9-13/h3-4,10-12,15H,5-9H2,1-2H3
InChIKeyKFUSXLKGBVNKFG-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde (CID 50902687) is 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde is CC(C)CCC(O)C1(C=O)CC=CCC1.
What is the InChIKey of 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is KFUSXLKGBVNKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)6-7-12(15)13(10-14)8-4-3-5-9-13/h3-4,10-12,15H,5-9H2,1-2H3.
What are the key properties of 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde?
1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 50902687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).