5-methylhexyl acetate

C9H18O2 — CID 22182954

IUPAC5-methylhexyl acetate
SMILESCC(=O)OCCCCC(C)C
InChIInChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
InChIKeyOOYBITFWBADNKC-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds5

About 5-methylhexyl acetate

5-methylhexyl acetate (PubChem CID 22182954) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-methylhexyl acetate.

Molecular Properties

Compound Name5-methylhexyl acetate
PubChem CID22182954
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-methylhexyl acetate
SMILESCC(=O)OCCCCC(C)C
InChIInChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
InChIKeyOOYBITFWBADNKC-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methylhexyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl acetate?
The IUPAC name of 5-methylhexyl acetate (CID 22182954) is 5-methylhexyl acetate.
What is the SMILES notation for 5-methylhexyl acetate?
The canonical SMILES for 5-methylhexyl acetate is CC(=O)OCCCCC(C)C.
What is the InChIKey of 5-methylhexyl acetate?
The InChIKey is OOYBITFWBADNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3.
What are the key properties of 5-methylhexyl acetate?
5-methylhexyl acetate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl acetate is sourced from PubChem (CID 22182954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).