4-methylpentanal;4-methylpentan-1-ol

C12H26O2 — CID 159995438

IUPAC4-methylpentanal;4-methylpentan-1-ol
SMILESCC(C)CCC=O.CC(C)CCCO
InChIInChI=1S/C6H14O.C6H12O/c2*1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyOHMGWJIDOJYCNF-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.04
Rot. Bonds6

About 4-methylpentanal;4-methylpentan-1-ol

4-methylpentanal;4-methylpentan-1-ol (PubChem CID 159995438) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-methylpentanal;4-methylpentan-1-ol.

Molecular Properties

Compound Name4-methylpentanal;4-methylpentan-1-ol
PubChem CID159995438
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name4-methylpentanal;4-methylpentan-1-ol
SMILESCC(C)CCC=O.CC(C)CCCO
InChIInChI=1S/C6H14O.C6H12O/c2*1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyOHMGWJIDOJYCNF-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylpentanal;4-methylpentan-1-ol?
The IUPAC name of 4-methylpentanal;4-methylpentan-1-ol (CID 159995438) is 4-methylpentanal;4-methylpentan-1-ol.
What is the SMILES notation for 4-methylpentanal;4-methylpentan-1-ol?
The canonical SMILES for 4-methylpentanal;4-methylpentan-1-ol is CC(C)CCC=O.CC(C)CCCO.
What is the InChIKey of 4-methylpentanal;4-methylpentan-1-ol?
The InChIKey is OHMGWJIDOJYCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C6H12O/c2*1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 4-methylpentanal;4-methylpentan-1-ol?
4-methylpentanal;4-methylpentan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanal;4-methylpentan-1-ol is sourced from PubChem (CID 159995438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).