acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C24H40O5 — CID 70194040

IUPACacetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(=O)O.CC(=O)OC/C=C(\C)CCC=C(C)C.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C12H20O2.C10H16O.C2H4O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-9(2)7-4-5-10(9,3)8(11)6-7;1-2(3)4/h6,8H,5,7,9H2,1-4H3;7H,4-6H2,1-3H3;1H3,(H,3,4)/b11-8+;;
InChIKeyXFMRAZIAKRWINP-OHENRDTHSA-N
MW408.58 g/mol
LogP5.73
Rot. Bonds5

About acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 70194040) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Nameacetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID70194040
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Nameacetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(=O)O.CC(=O)OC/C=C(\C)CCC=C(C)C.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C12H20O2.C10H16O.C2H4O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-9(2)7-4-5-10(9,3)8(11)6-7;1-2(3)4/h6,8H,5,7,9H2,1-4H3;7H,4-6H2,1-3H3;1H3,(H,3,4)/b11-8+;;
InChIKeyXFMRAZIAKRWINP-OHENRDTHSA-N
XLogP5.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 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

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612552
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 70194040) is acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC(=O)O.CC(=O)OC/C=C(\C)CCC=C(C)C.CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XFMRAZIAKRWINP-OHENRDTHSA-N. The full InChI is InChI=1S/C12H20O2.C10H16O.C2H4O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-9(2)7-4-5-10(9,3)8(11)6-7;1-2(3)4/h6,8H,5,7,9H2,1-4H3;7H,4-6H2,1-3H3;1H3,(H,3,4)/b11-8+;;.
What are the key properties of acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 408.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 70194040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).