3,3-dimethylhepta-4,5-dien-2-one

C9H14O — CID 579235

IUPAC3,3-dimethylhepta-4,5-dien-2-one
SMILESCC=C=CC(C)(C)C(C)=O
InChIInChI=1S/C9H14O/c1-5-6-7-9(3,4)8(2)10/h5,7H,1-4H3
InChIKeyZKKRTHZHOGVBSI-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.33
Rot. Bonds2

About 3,3-dimethylhepta-4,5-dien-2-one

3,3-dimethylhepta-4,5-dien-2-one (PubChem CID 579235) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,3-dimethylhepta-4,5-dien-2-one.

Molecular Properties

Compound Name3,3-dimethylhepta-4,5-dien-2-one
PubChem CID579235
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3,3-dimethylhepta-4,5-dien-2-one
SMILESCC=C=CC(C)(C)C(C)=O
InChIInChI=1S/C9H14O/c1-5-6-7-9(3,4)8(2)10/h5,7H,1-4H3
InChIKeyZKKRTHZHOGVBSI-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Penten-3-one, 4,4-dimethyl-
CID 3014080
3,3-Dimethylhex-5-EN-2-one
CID 12604173
4,5-Heptadien-2-one, 3,3,6-trimethyl-
CID 586191
5-Hexen-3-one, 2,2-dimethyl-
CID 10953506
3,3-Dimethyl-4-penten-2-one
CID 11137124
6-Methyl-4,5-heptadien-2-one
CID 9793755
4,4-Dimethylhex-5-en-3-one
CID 10986231
4,4-Dimethylhex-5-en-2-one
CID 13498628
2,4,4-Trimethylhex-5-en-3-one
CID 14225390
1,1,1-Trifluoro-3,3,6-trimethylhepta-4,5-dien-2-one
CID 12027642
1,1,1-Trifluoro-3,3-dimethylhepta-4,5-dien-2-one
CID 89210305
4,4-Dimethylhexa-1,5-dien-3-one
CID 11679815

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhepta-4,5-dien-2-one?
The IUPAC name of 3,3-dimethylhepta-4,5-dien-2-one (CID 579235) is 3,3-dimethylhepta-4,5-dien-2-one.
What is the SMILES notation for 3,3-dimethylhepta-4,5-dien-2-one?
The canonical SMILES for 3,3-dimethylhepta-4,5-dien-2-one is CC=C=CC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethylhepta-4,5-dien-2-one?
The InChIKey is ZKKRTHZHOGVBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-6-7-9(3,4)8(2)10/h5,7H,1-4H3.
What are the key properties of 3,3-dimethylhepta-4,5-dien-2-one?
3,3-dimethylhepta-4,5-dien-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhepta-4,5-dien-2-one is sourced from PubChem (CID 579235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).