(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate

C12H18O3 — CID 78065069

IUPAC(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
SMILESC=CC(C)(CCC(=O)C(=C)C)OC(C)=O
InChIInChI=1S/C12H18O3/c1-6-12(5,15-10(4)13)8-7-11(14)9(2)3/h6H,1-2,7-8H2,3-5H3
InChIKeyUGSCGYILWYOHQT-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds6

About (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate

(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate (PubChem CID 78065069) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
PubChem CID78065069
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
SMILESC=CC(C)(CCC(=O)C(=C)C)OC(C)=O
InChIInChI=1S/C12H18O3/c1-6-12(5,15-10(4)13)8-7-11(14)9(2)3/h6H,1-2,7-8H2,3-5H3
InChIKeyUGSCGYILWYOHQT-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3,7-dimethyl-6-oxoocta-1,7-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

3,6-dimethylhept-1-en-3-yl acetate
CID 154263841
(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
CID 15102946
6,6-difluoro-2-methylhept-1-en-3-one
CID 123315097
ethyl (2E)-4,8-dimethyl-7-oxo-4-triethylsilyloxynona-2,8-dienoate
CID 135020746
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
CID 11829866
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
[5-(2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198
6-ethenoxy-2-methylhex-1-en-3-one
CID 59637756

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate?
The IUPAC name of (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate (CID 78065069) is (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate.
What is the SMILES notation for (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate?
The canonical SMILES for (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate is C=CC(C)(CCC(=O)C(=C)C)OC(C)=O.
What is the InChIKey of (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate?
The InChIKey is UGSCGYILWYOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-12(5,15-10(4)13)8-7-11(14)9(2)3/h6H,1-2,7-8H2,3-5H3.
What are the key properties of (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate?
(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate is sourced from PubChem (CID 78065069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).