(3S)-3,5-dimethylhex-5-en-2-one

C8H14O — CID 45085211

IUPAC(3S)-3,5-dimethylhex-5-en-2-one
SMILESC=C(C)C[C@H](C)C(C)=O
InChIInChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h7H,1,5H2,2-4H3/t7-/m0/s1
InChIKeyNSAZVQBDLMVTOQ-ZETCQYMHSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

About (3S)-3,5-dimethylhex-5-en-2-one

(3S)-3,5-dimethylhex-5-en-2-one (PubChem CID 45085211) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3S)-3,5-dimethylhex-5-en-2-one.

Molecular Properties

Compound Name(3S)-3,5-dimethylhex-5-en-2-one
PubChem CID45085211
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3S)-3,5-dimethylhex-5-en-2-one
SMILESC=C(C)C[C@H](C)C(C)=O
InChIInChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h7H,1,5H2,2-4H3/t7-/m0/s1
InChIKeyNSAZVQBDLMVTOQ-ZETCQYMHSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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

(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
3-(2,4-dimethylpent-4-enoylamino)-2,2-dimethylpropanoic acid
CID 120687904
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
4-methyl-2,5-dioxohexanal
CID 23590125
3,6,6-trimethylheptane-2,5-dione
CID 58992313
4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one
CID 159336901
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
2,4-dimethylpent-1-ene;ethane
CID 143336990
6-chloro-3,5-dimethylhex-5-en-2-one
CID 106439161
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
CID 120689381
4-(2,4-dimethylpent-4-enoylamino)butanoic acid
CID 120684446

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethylhex-5-en-2-one?
The IUPAC name of (3S)-3,5-dimethylhex-5-en-2-one (CID 45085211) is (3S)-3,5-dimethylhex-5-en-2-one.
What is the SMILES notation for (3S)-3,5-dimethylhex-5-en-2-one?
The canonical SMILES for (3S)-3,5-dimethylhex-5-en-2-one is C=C(C)C[C@H](C)C(C)=O.
What is the InChIKey of (3S)-3,5-dimethylhex-5-en-2-one?
The InChIKey is NSAZVQBDLMVTOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h7H,1,5H2,2-4H3/t7-/m0/s1.
What are the key properties of (3S)-3,5-dimethylhex-5-en-2-one?
(3S)-3,5-dimethylhex-5-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethylhex-5-en-2-one is sourced from PubChem (CID 45085211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).