hexane;hex-3-en-2-one

C12H24O — CID 159035878

IUPAChexane;hex-3-en-2-one
SMILESCCC=CC(C)=O.CCCCCC
InChIInChI=1S/C6H10O.C6H14/c1-3-4-5-6(2)7;1-3-5-6-4-2/h4-5H,3H2,1-2H3;3-6H2,1-2H3
InChIKeyJVLKTMVTEZHACS-UHFFFAOYSA-N
MW184.32 g/mol
LogP4.13
Rot. Bonds5

About hexane;hex-3-en-2-one

hexane;hex-3-en-2-one (PubChem CID 159035878) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is hexane;hex-3-en-2-one.

Molecular Properties

Compound Namehexane;hex-3-en-2-one
PubChem CID159035878
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Namehexane;hex-3-en-2-one
SMILESCCC=CC(C)=O.CCCCCC
InChIInChI=1S/C6H10O.C6H14/c1-3-4-5-6(2)7;1-3-5-6-4-2/h4-5H,3H2,1-2H3;3-6H2,1-2H3
InChIKeyJVLKTMVTEZHACS-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexane;hex-3-en-2-one?
The IUPAC name of hexane;hex-3-en-2-one (CID 159035878) is hexane;hex-3-en-2-one.
What is the SMILES notation for hexane;hex-3-en-2-one?
The canonical SMILES for hexane;hex-3-en-2-one is CCC=CC(C)=O.CCCCCC.
What is the InChIKey of hexane;hex-3-en-2-one?
The InChIKey is JVLKTMVTEZHACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C6H14/c1-3-4-5-6(2)7;1-3-5-6-4-2/h4-5H,3H2,1-2H3;3-6H2,1-2H3.
What are the key properties of hexane;hex-3-en-2-one?
hexane;hex-3-en-2-one has a molecular weight of 184.32 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;hex-3-en-2-one is sourced from PubChem (CID 159035878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).