(2-methyl-6-methylideneoct-7-en-2-yl) acetate

C12H20O2 — CID 14235

IUPAC(2-methyl-6-methylideneoct-7-en-2-yl) acetate
SMILESC=CC(=C)CCCC(C)(C)OC(C)=O
InChIInChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
InChIKeyDCXXKSXLKWAZNO-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds6

About (2-methyl-6-methylideneoct-7-en-2-yl) acetate

(2-methyl-6-methylideneoct-7-en-2-yl) acetate (PubChem CID 14235) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2-methyl-6-methylideneoct-7-en-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-methylideneoct-7-en-2-yl) acetate
PubChem CID14235
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2-methyl-6-methylideneoct-7-en-2-yl) acetate
SMILESC=CC(=C)CCCC(C)(C)OC(C)=O
InChIInChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
InChIKeyDCXXKSXLKWAZNO-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-methyl-6-methylideneoct-7-en-2-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-methyl-6-methylideneoct-7-en-2-yl) acetate?
The IUPAC name of (2-methyl-6-methylideneoct-7-en-2-yl) acetate (CID 14235) is (2-methyl-6-methylideneoct-7-en-2-yl) acetate.
What is the SMILES notation for (2-methyl-6-methylideneoct-7-en-2-yl) acetate?
The canonical SMILES for (2-methyl-6-methylideneoct-7-en-2-yl) acetate is C=CC(=C)CCCC(C)(C)OC(C)=O.
What is the InChIKey of (2-methyl-6-methylideneoct-7-en-2-yl) acetate?
The InChIKey is DCXXKSXLKWAZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3.
What are the key properties of (2-methyl-6-methylideneoct-7-en-2-yl) acetate?
(2-methyl-6-methylideneoct-7-en-2-yl) acetate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-methylideneoct-7-en-2-yl) acetate is sourced from PubChem (CID 14235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).