(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one

C7H10O2 — CID 89188206

IUPAC(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(O)=C/C(C)=O
InChIInChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h4,9H,1H2,2-3H3/b7-4-
InChIKeyYBJRBTOUVLEOEZ-DAXSKMNVSA-N
MW126.15 g/mol
LogP1.59
Rot. Bonds2

About (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one

(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one (PubChem CID 89188206) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one
PubChem CID89188206
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one
SMILESC=C(C)/C(O)=C/C(C)=O
InChIInChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h4,9H,1H2,2-3H3/b7-4-
InChIKeyYBJRBTOUVLEOEZ-DAXSKMNVSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one?
The IUPAC name of (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one (CID 89188206) is (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one is C=C(C)/C(O)=C/C(C)=O.
What is the InChIKey of (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one?
The InChIKey is YBJRBTOUVLEOEZ-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H10O2/c1-5(2)7(9)4-6(3)8/h4,9H,1H2,2-3H3/b7-4-.
What are the key properties of (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one?
(3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one has a molecular weight of 126.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-hydroxy-5-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 89188206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).