2,2-dimethylhepta-3,6-dien-3-yl acetate

C11H18O2 — CID 91999737

IUPAC2,2-dimethylhepta-3,6-dien-3-yl acetate
SMILESC=CCC=C(OC(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-6-7-8-10(11(3,4)5)13-9(2)12/h6,8H,1,7H2,2-5H3
InChIKeyIWGLTCYYCRGTNH-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.06
Rot. Bonds3

About 2,2-dimethylhepta-3,6-dien-3-yl acetate

2,2-dimethylhepta-3,6-dien-3-yl acetate (PubChem CID 91999737) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,2-dimethylhepta-3,6-dien-3-yl acetate.

Molecular Properties

Compound Name2,2-dimethylhepta-3,6-dien-3-yl acetate
PubChem CID91999737
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,2-dimethylhepta-3,6-dien-3-yl acetate
SMILESC=CCC=C(OC(C)=O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-6-7-8-10(11(3,4)5)13-9(2)12/h6,8H,1,7H2,2-5H3
InChIKeyIWGLTCYYCRGTNH-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-dimethylhepta-3,6-dien-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

Related Compounds

methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate
CID 71428316
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
CID 173326603
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
(2Z)-hexa-2,5-dien-2-ol
CID 102117953
3-(2,2-dimethylhex-3-en-3-yloxy)-2,2-dimethylhex-3-ene
CID 173371776
penta-1,4-dien-2-yl acetate
CID 87522021
(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
CID 173366431
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
(4Z)-5-ethoxy-6,6,6-trifluorohexa-1,4-diene
CID 88746907
methyl 4-methylocta-4,7-dienoate
CID 54283285
1-prop-2-enoxyprop-1-en-2-yl acetate
CID 56983974

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhepta-3,6-dien-3-yl acetate?
The IUPAC name of 2,2-dimethylhepta-3,6-dien-3-yl acetate (CID 91999737) is 2,2-dimethylhepta-3,6-dien-3-yl acetate.
What is the SMILES notation for 2,2-dimethylhepta-3,6-dien-3-yl acetate?
The canonical SMILES for 2,2-dimethylhepta-3,6-dien-3-yl acetate is C=CCC=C(OC(C)=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhepta-3,6-dien-3-yl acetate?
The InChIKey is IWGLTCYYCRGTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-7-8-10(11(3,4)5)13-9(2)12/h6,8H,1,7H2,2-5H3.
What are the key properties of 2,2-dimethylhepta-3,6-dien-3-yl acetate?
2,2-dimethylhepta-3,6-dien-3-yl acetate has a molecular weight of 182.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhepta-3,6-dien-3-yl acetate is sourced from PubChem (CID 91999737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).