4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one

C14H24O — CID 141270644

IUPAC4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one
SMILESCC=CC(C)(C)C(CC=C(C)C)C(C)=O
InChIInChI=1S/C14H24O/c1-7-10-14(5,6)13(12(4)15)9-8-11(2)3/h7-8,10,13H,9H2,1-6H3
InChIKeyMTSKSGIVGIUMNI-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.15
Rot. Bonds5

About 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one

4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one (PubChem CID 141270644) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one
PubChem CID141270644
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one
SMILESCC=CC(C)(C)C(CC=C(C)C)C(C)=O
InChIInChI=1S/C14H24O/c1-7-10-14(5,6)13(12(4)15)9-8-11(2)3/h7-8,10,13H,9H2,1-6H3
InChIKeyMTSKSGIVGIUMNI-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Allyl-alpha-ionone
CID 5365976
Methylionone
CID 5371084
Delta-Damascone
CID 5365916
alpha-Damascone
CID 520506
5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
CID 61071
Methyl-delta-ionone
CID 5463913
6-Octen-3-one, 4,7-dimethyl-
CID 102844
6-Octen-3-one, 2,4,4,7-tetramethyl-
CID 9815427
alpha-Damascenone
CID 68473438
1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 42296
Methyl-alpha-ionone
CID 16751505
3-Penten-2-one, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 6436969

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one?
The IUPAC name of 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one (CID 141270644) is 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one?
The canonical SMILES for 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one is CC=CC(C)(C)C(CC=C(C)C)C(C)=O.
What is the InChIKey of 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one?
The InChIKey is MTSKSGIVGIUMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-7-10-14(5,6)13(12(4)15)9-8-11(2)3/h7-8,10,13H,9H2,1-6H3.
What are the key properties of 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one?
4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one has a molecular weight of 208.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(3-methylbut-2-enyl)hept-5-en-2-one is sourced from PubChem (CID 141270644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).