(5S)-5-methyloct-6-en-3-one

C9H16O — CID 91563956

IUPAC(5S)-5-methyloct-6-en-3-one
SMILESCC=C[C@@H](C)CC(=O)CC
InChIInChI=1S/C9H16O/c1-4-6-8(3)7-9(10)5-2/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1
InChIKeyIJWPLOGNUBXYHW-MRVPVSSYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds4

About (5S)-5-methyloct-6-en-3-one

(5S)-5-methyloct-6-en-3-one (PubChem CID 91563956) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (5S)-5-methyloct-6-en-3-one.

Molecular Properties

Compound Name(5S)-5-methyloct-6-en-3-one
PubChem CID91563956
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(5S)-5-methyloct-6-en-3-one
SMILESCC=C[C@@H](C)CC(=O)CC
InChIInChI=1S/C9H16O/c1-4-6-8(3)7-9(10)5-2/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1
InChIKeyIJWPLOGNUBXYHW-MRVPVSSYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
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

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methyl (2R,3S)-3-methyl-5-oxo-2-[(E)-prop-1-enyl]heptanoate
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[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
CID 10976411
5-methylnonane-3,7-dione
CID 58421184
[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
CID 101283081
ethyl (5S,6E)-3-amino-5-methylocta-2,6-dienoate
CID 173166035
(5R)-5-methylheptan-3-one
CID 6566014
(Z,2S)-2-methylpent-3-en-1-ol
CID 101124729
2,6-dimethylheptan-4-one;5-methylheptan-3-one
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4-methyloctane-3,6-dione
CID 14711976

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyloct-6-en-3-one?
The IUPAC name of (5S)-5-methyloct-6-en-3-one (CID 91563956) is (5S)-5-methyloct-6-en-3-one.
What is the SMILES notation for (5S)-5-methyloct-6-en-3-one?
The canonical SMILES for (5S)-5-methyloct-6-en-3-one is CC=C[C@@H](C)CC(=O)CC.
What is the InChIKey of (5S)-5-methyloct-6-en-3-one?
The InChIKey is IJWPLOGNUBXYHW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-8(3)7-9(10)5-2/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1.
What are the key properties of (5S)-5-methyloct-6-en-3-one?
(5S)-5-methyloct-6-en-3-one has a molecular weight of 140.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyloct-6-en-3-one is sourced from PubChem (CID 91563956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).