(E)-6,9,9-trimethyldec-3-en-2-one

C13H24O — CID 21437534

IUPAC(E)-6,9,9-trimethyldec-3-en-2-one
SMILESCC(=O)/C=C/CC(C)CCC(C)(C)C
InChIInChI=1S/C13H24O/c1-11(7-6-8-12(2)14)9-10-13(3,4)5/h6,8,11H,7,9-10H2,1-5H3/b8-6+
InChIKeyFRUSKBVHESODHX-SOFGYWHQSA-N
MW196.33 g/mol
LogP3.98
Rot. Bonds5

About (E)-6,9,9-trimethyldec-3-en-2-one

(E)-6,9,9-trimethyldec-3-en-2-one (PubChem CID 21437534) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (E)-6,9,9-trimethyldec-3-en-2-one.

Molecular Properties

Compound Name(E)-6,9,9-trimethyldec-3-en-2-one
PubChem CID21437534
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(E)-6,9,9-trimethyldec-3-en-2-one
SMILESCC(=O)/C=C/CC(C)CCC(C)(C)C
InChIInChI=1S/C13H24O/c1-11(7-6-8-12(2)14)9-10-13(3,4)5/h6,8,11H,7,9-10H2,1-5H3/b8-6+
InChIKeyFRUSKBVHESODHX-SOFGYWHQSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,10,10-trimethylundec-3-en-2-one
CID 54202410
6,8-dimethylnon-3-en-2-one
CID 54414003
(E)-6-methylhept-3-en-2-one
CID 5462986
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one
CID 11687113
6,6-dihydroxyhex-3-en-2-one
CID 91384953
2,5,5-trimethylhexan-1-ol
CID 3020914
6-methylsulfonylhept-3-en-2-one
CID 57311743
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
6-ethylsulfonylhept-3-en-2-one
CID 57104895

Frequently Asked Questions

What is the IUPAC name of (E)-6,9,9-trimethyldec-3-en-2-one?
The IUPAC name of (E)-6,9,9-trimethyldec-3-en-2-one (CID 21437534) is (E)-6,9,9-trimethyldec-3-en-2-one.
What is the SMILES notation for (E)-6,9,9-trimethyldec-3-en-2-one?
The canonical SMILES for (E)-6,9,9-trimethyldec-3-en-2-one is CC(=O)/C=C/CC(C)CCC(C)(C)C.
What is the InChIKey of (E)-6,9,9-trimethyldec-3-en-2-one?
The InChIKey is FRUSKBVHESODHX-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H24O/c1-11(7-6-8-12(2)14)9-10-13(3,4)5/h6,8,11H,7,9-10H2,1-5H3/b8-6+.
What are the key properties of (E)-6,9,9-trimethyldec-3-en-2-one?
(E)-6,9,9-trimethyldec-3-en-2-one has a molecular weight of 196.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,9,9-trimethyldec-3-en-2-one is sourced from PubChem (CID 21437534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).