4-ethyl-2-methylhex-1-en-3-one

C9H16O — CID 115780929

IUPAC4-ethyl-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)CC
InChIInChI=1S/C9H16O/c1-5-8(6-2)9(10)7(3)4/h8H,3,5-6H2,1-2,4H3
InChIKeyFAZLBCUKAWKBHW-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds4

About 4-ethyl-2-methylhex-1-en-3-one

4-ethyl-2-methylhex-1-en-3-one (PubChem CID 115780929) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-ethyl-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-2-methylhex-1-en-3-one
PubChem CID115780929
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-ethyl-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)CC
InChIInChI=1S/C9H16O/c1-5-8(6-2)9(10)7(3)4/h8H,3,5-6H2,1-2,4H3
InChIKeyFAZLBCUKAWKBHW-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1,1-diethoxy-3-methylbut-3-en-2-one
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4-(aminomethyl)-2,6-dimethylhept-1-en-3-one
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4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
5-chloro-2-methylhept-1-ene-3,4-dione
CID 175134675
lithium 2-ethylbutanoate
CID 23681528
tris(2-ethylbutanoate);niobium(3+)
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azane;3-ethyl-2-methylpent-1-ene;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methylhex-1-en-3-one?
The IUPAC name of 4-ethyl-2-methylhex-1-en-3-one (CID 115780929) is 4-ethyl-2-methylhex-1-en-3-one.
What is the SMILES notation for 4-ethyl-2-methylhex-1-en-3-one?
The canonical SMILES for 4-ethyl-2-methylhex-1-en-3-one is C=C(C)C(=O)C(CC)CC.
What is the InChIKey of 4-ethyl-2-methylhex-1-en-3-one?
The InChIKey is FAZLBCUKAWKBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-8(6-2)9(10)7(3)4/h8H,3,5-6H2,1-2,4H3.
What are the key properties of 4-ethyl-2-methylhex-1-en-3-one?
4-ethyl-2-methylhex-1-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 4-ethyl-2-methylhex-1-en-3-one is sourced from PubChem (CID 115780929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).