hex-4-en-3-one;methane;pentan-3-one

C12H24O2 — CID 160932179

IUPAChex-4-en-3-one;methane;pentan-3-one
SMILESC.CC=CC(=O)CC.CCC(=O)CC
InChIInChI=1S/C6H10O.C5H10O.CH4/c1-3-5-6(7)4-2;1-3-5(6)4-2;/h3,5H,4H2,1-2H3;3-4H2,1-2H3;1H4
InChIKeySTKHYSSXOXEAHE-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds4

About hex-4-en-3-one;methane;pentan-3-one

hex-4-en-3-one;methane;pentan-3-one (PubChem CID 160932179) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is hex-4-en-3-one;methane;pentan-3-one.

Molecular Properties

Compound Namehex-4-en-3-one;methane;pentan-3-one
PubChem CID160932179
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namehex-4-en-3-one;methane;pentan-3-one
SMILESC.CC=CC(=O)CC.CCC(=O)CC
InChIInChI=1S/C6H10O.C5H10O.CH4/c1-3-5-6(7)4-2;1-3-5(6)4-2;/h3,5H,4H2,1-2H3;3-4H2,1-2H3;1H4
InChIKeySTKHYSSXOXEAHE-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-6-ene-3,5-dione
CID 54438744
but-2-enoic acid;pentan-3-one
CID 173308572
hexa-2,4-dienal;hex-4-en-3-one
CID 173273748
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
(E)-1-hydroxypent-1-en-3-one
CID 12637148
(4Z,6E)-5-chloroocta-4,6-dien-3-one
CID 15719472
acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one
CID 161366081
(Z)-1-aminopent-3-en-2-one
CID 143495154
(E)-4-oxohex-2-enamide
CID 153226355
methane;(E)-oct-6-ene-2,5-dione
CID 159043306
1-aminopent-3-en-2-one;tetrahydrofluoride
CID 173491029

Frequently Asked Questions

What is the IUPAC name of hex-4-en-3-one;methane;pentan-3-one?
The IUPAC name of hex-4-en-3-one;methane;pentan-3-one (CID 160932179) is hex-4-en-3-one;methane;pentan-3-one.
What is the SMILES notation for hex-4-en-3-one;methane;pentan-3-one?
The canonical SMILES for hex-4-en-3-one;methane;pentan-3-one is C.CC=CC(=O)CC.CCC(=O)CC.
What is the InChIKey of hex-4-en-3-one;methane;pentan-3-one?
The InChIKey is STKHYSSXOXEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C5H10O.CH4/c1-3-5-6(7)4-2;1-3-5(6)4-2;/h3,5H,4H2,1-2H3;3-4H2,1-2H3;1H4.
What are the key properties of hex-4-en-3-one;methane;pentan-3-one?
hex-4-en-3-one;methane;pentan-3-one has a molecular weight of 200.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-en-3-one;methane;pentan-3-one is sourced from PubChem (CID 160932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).