2,3,3-trimethylocta-1,7-dien-4-one

C11H18O — CID 138560094

IUPAC2,3,3-trimethylocta-1,7-dien-4-one
SMILESC=CCCC(=O)C(C)(C)C(=C)C
InChIInChI=1S/C11H18O/c1-6-7-8-10(12)11(4,5)9(2)3/h6H,1-2,7-8H2,3-5H3
InChIKeyXJAUDJKOFABOSR-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds5

About 2,3,3-trimethylocta-1,7-dien-4-one

2,3,3-trimethylocta-1,7-dien-4-one (PubChem CID 138560094) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,3,3-trimethylocta-1,7-dien-4-one.

Molecular Properties

Compound Name2,3,3-trimethylocta-1,7-dien-4-one
PubChem CID138560094
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,3,3-trimethylocta-1,7-dien-4-one
SMILESC=CCCC(=O)C(C)(C)C(=C)C
InChIInChI=1S/C11H18O/c1-6-7-8-10(12)11(4,5)9(2)3/h6H,1-2,7-8H2,3-5H3
InChIKeyXJAUDJKOFABOSR-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
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

2-amino-2-methylhept-6-en-3-one
CID 116560102
2-(dimethylamino)-2-methylhept-6-en-3-one
CID 79047988
1-fluoro-3,3-bis(2-fluoroacetyl)oct-7-ene-2,4-dione
CID 88614750
2-methyl-2-piperazin-1-ylhept-6-en-3-one
CID 116599139
N-hexa-1,5-dien-2-yl-N-propylacetamide
CID 154931819
1-hydroxyhept-6-en-3-one
CID 152521380
ethane;2-methylhexa-1,5-diene;molecular hydrogen
CID 144513072
2-methyl-2-(pent-4-enoylamino)propanoic acid
CID 62680056
hexa-1,5-dien-2-ol
CID 71321875
(4E)-4-methylnona-4,8-dien-3-one
CID 20501818
ethyl pent-4-enoate;dihydrochloride
CID 175912482
methyl 2-methylidenehex-5-enoate
CID 12706152

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylocta-1,7-dien-4-one?
The IUPAC name of 2,3,3-trimethylocta-1,7-dien-4-one (CID 138560094) is 2,3,3-trimethylocta-1,7-dien-4-one.
What is the SMILES notation for 2,3,3-trimethylocta-1,7-dien-4-one?
The canonical SMILES for 2,3,3-trimethylocta-1,7-dien-4-one is C=CCCC(=O)C(C)(C)C(=C)C.
What is the InChIKey of 2,3,3-trimethylocta-1,7-dien-4-one?
The InChIKey is XJAUDJKOFABOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-7-8-10(12)11(4,5)9(2)3/h6H,1-2,7-8H2,3-5H3.
What are the key properties of 2,3,3-trimethylocta-1,7-dien-4-one?
2,3,3-trimethylocta-1,7-dien-4-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylocta-1,7-dien-4-one is sourced from PubChem (CID 138560094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).