(E)-5-methylhept-4-ene-2,3,6-trione

C8H10O3 — CID 6450443

IUPAC(E)-5-methylhept-4-ene-2,3,6-trione
SMILESCC(=O)C(=O)/C=C(\C)C(C)=O
InChIInChI=1S/C8H10O3/c1-5(6(2)9)4-8(11)7(3)10/h4H,1-3H3/b5-4+
InChIKeyQLIQXKXISJNMRN-SNAWJCMRSA-N
MW154.16 g/mol
LogP0.68
Rot. Bonds3

About (E)-5-methylhept-4-ene-2,3,6-trione

(E)-5-methylhept-4-ene-2,3,6-trione (PubChem CID 6450443) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (E)-5-methylhept-4-ene-2,3,6-trione.

Molecular Properties

Compound Name(E)-5-methylhept-4-ene-2,3,6-trione
PubChem CID6450443
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(E)-5-methylhept-4-ene-2,3,6-trione
SMILESCC(=O)C(=O)/C=C(\C)C(C)=O
InChIInChI=1S/C8H10O3/c1-5(6(2)9)4-8(11)7(3)10/h4H,1-3H3/b5-4+
InChIKeyQLIQXKXISJNMRN-SNAWJCMRSA-N
XLogP0.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methyl-4-oxopent-2-enethioic S-acid
CID 18944916
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221
3-methylhept-3-en-5-yn-2-one
CID 71436521
(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
CID 155358709
(Z)-4-(ethylamino)-3-methylbut-3-en-2-one
CID 45085246
(E)-5-imino-3-methylpent-3-en-2-one
CID 90907601
2,5-dimethylhepta-2,5-dien-4-one
CID 57288955
(2,3,4,5,6-pentafluorophenyl) (Z)-3-methyl-4-oxopent-2-enoate
CID 58898522

Frequently Asked Questions

What is the IUPAC name of (E)-5-methylhept-4-ene-2,3,6-trione?
The IUPAC name of (E)-5-methylhept-4-ene-2,3,6-trione (CID 6450443) is (E)-5-methylhept-4-ene-2,3,6-trione.
What is the SMILES notation for (E)-5-methylhept-4-ene-2,3,6-trione?
The canonical SMILES for (E)-5-methylhept-4-ene-2,3,6-trione is CC(=O)C(=O)/C=C(\C)C(C)=O.
What is the InChIKey of (E)-5-methylhept-4-ene-2,3,6-trione?
The InChIKey is QLIQXKXISJNMRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(6(2)9)4-8(11)7(3)10/h4H,1-3H3/b5-4+.
What are the key properties of (E)-5-methylhept-4-ene-2,3,6-trione?
(E)-5-methylhept-4-ene-2,3,6-trione has a molecular weight of 154.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methylhept-4-ene-2,3,6-trione is sourced from PubChem (CID 6450443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).