5,6,6-trimethylhept-1-en-3-one

C10H18O — CID 114982432

IUPAC5,6,6-trimethylhept-1-en-3-one
SMILESC=CC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-9(11)7-8(2)10(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyIMBDPWBCZCKHPA-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds3

About 5,6,6-trimethylhept-1-en-3-one

5,6,6-trimethylhept-1-en-3-one (PubChem CID 114982432) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 5,6,6-trimethylhept-1-en-3-one.

Molecular Properties

Compound Name5,6,6-trimethylhept-1-en-3-one
PubChem CID114982432
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name5,6,6-trimethylhept-1-en-3-one
SMILESC=CC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-9(11)7-8(2)10(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyIMBDPWBCZCKHPA-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
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

5-hydroxy-6-methylhept-1-en-3-one
CID 10606842
5-aminohex-1-en-3-one
CID 116555878
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
N-(2,3,3-trimethylbutyl)prop-2-enamide
CID 83142372
2,2,3-trimethyldodec-11-en-5-one
CID 107011244
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
(5R)-5-methylnona-1,8-dien-3-one
CID 10582957
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
CID 131230041
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
1-methoxy-4,5,5-trimethylhexan-2-one
CID 115783352
5,9-dimethyldeca-1,8-dien-3-one
CID 85299318

Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethylhept-1-en-3-one?
The IUPAC name of 5,6,6-trimethylhept-1-en-3-one (CID 114982432) is 5,6,6-trimethylhept-1-en-3-one.
What is the SMILES notation for 5,6,6-trimethylhept-1-en-3-one?
The canonical SMILES for 5,6,6-trimethylhept-1-en-3-one is C=CC(=O)CC(C)C(C)(C)C.
What is the InChIKey of 5,6,6-trimethylhept-1-en-3-one?
The InChIKey is IMBDPWBCZCKHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-6-9(11)7-8(2)10(3,4)5/h6,8H,1,7H2,2-5H3.
What are the key properties of 5,6,6-trimethylhept-1-en-3-one?
5,6,6-trimethylhept-1-en-3-one has a molecular weight of 154.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethylhept-1-en-3-one is sourced from PubChem (CID 114982432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).