2,6-dimethylhept-1-en-3-yl acetate

C11H20O2 — CID 13208266

IUPAC2,6-dimethylhept-1-en-3-yl acetate
SMILESC=C(C)C(CCC(C)C)OC(C)=O
InChIInChI=1S/C11H20O2/c1-8(2)6-7-11(9(3)4)13-10(5)12/h8,11H,3,6-7H2,1-2,4-5H3
InChIKeyPAOLULXRKOTYJZ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About 2,6-dimethylhept-1-en-3-yl acetate

2,6-dimethylhept-1-en-3-yl acetate (PubChem CID 13208266) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2,6-dimethylhept-1-en-3-yl acetate.

Molecular Properties

Compound Name2,6-dimethylhept-1-en-3-yl acetate
PubChem CID13208266
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2,6-dimethylhept-1-en-3-yl acetate
SMILESC=C(C)C(CCC(C)C)OC(C)=O
InChIInChI=1S/C11H20O2/c1-8(2)6-7-11(9(3)4)13-10(5)12/h8,11H,3,6-7H2,1-2,4-5H3
InChIKeyPAOLULXRKOTYJZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dimethylhept-1-en-3-yl 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 2,6-dimethylhept-1-en-3-yl acetate?
The IUPAC name of 2,6-dimethylhept-1-en-3-yl acetate (CID 13208266) is 2,6-dimethylhept-1-en-3-yl acetate.
What is the SMILES notation for 2,6-dimethylhept-1-en-3-yl acetate?
The canonical SMILES for 2,6-dimethylhept-1-en-3-yl acetate is C=C(C)C(CCC(C)C)OC(C)=O.
What is the InChIKey of 2,6-dimethylhept-1-en-3-yl acetate?
The InChIKey is PAOLULXRKOTYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)6-7-11(9(3)4)13-10(5)12/h8,11H,3,6-7H2,1-2,4-5H3.
What are the key properties of 2,6-dimethylhept-1-en-3-yl acetate?
2,6-dimethylhept-1-en-3-yl acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-1-en-3-yl acetate is sourced from PubChem (CID 13208266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).