(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one

C8H12O2 — CID 171377981

IUPAC(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
SMILESCC(C)/C=C/C(=O)/C=C/O
InChIInChI=1S/C8H12O2/c1-7(2)3-4-8(10)5-6-9/h3-7,9H,1-2H3/b4-3+,6-5+
InChIKeyVHNODVLGZMZDNN-VNKDHWASSA-N
MW140.18 g/mol
LogP1.84
Rot. Bonds3

About (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one

(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one (PubChem CID 171377981) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
PubChem CID171377981
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
SMILESCC(C)/C=C/C(=O)/C=C/O
InChIInChI=1S/C8H12O2/c1-7(2)3-4-8(10)5-6-9/h3-7,9H,1-2H3/b4-3+,6-5+
InChIKeyVHNODVLGZMZDNN-VNKDHWASSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
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CID 90658990
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
CID 161014897
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
(2Z,5Z)-7-nitrosoocta-2,5-dien-4-one
CID 123336554
6-methylhept-4-en-2-one
CID 57170951
N-[(E)-3-methylbut-1-enyl]acetamide
CID 12626390
4-methyl-N-prop-2-enoylpent-2-enamide
CID 140774476
(1E,4Z)-1-hydroxy-5-methoxyhexa-1,4-dien-3-one
CID 177152901
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
CID 13288666

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one (CID 171377981) is (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one is CC(C)/C=C/C(=O)/C=C/O.
What is the InChIKey of (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one?
The InChIKey is VHNODVLGZMZDNN-VNKDHWASSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)3-4-8(10)5-6-9/h3-7,9H,1-2H3/b4-3+,6-5+.
What are the key properties of (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one?
(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one has a molecular weight of 140.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one is sourced from PubChem (CID 171377981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).