4-methoxyhexa-3,5-dien-2-one

C7H10O2 — CID 71435103

IUPAC4-methoxyhexa-3,5-dien-2-one
SMILESC=CC(=CC(C)=O)OC
InChIInChI=1S/C7H10O2/c1-4-7(9-3)5-6(2)8/h4-5H,1H2,2-3H3
InChIKeyHFNWTRLPTKAVEF-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds3

About 4-methoxyhexa-3,5-dien-2-one

4-methoxyhexa-3,5-dien-2-one (PubChem CID 71435103) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4-methoxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Name4-methoxyhexa-3,5-dien-2-one
PubChem CID71435103
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4-methoxyhexa-3,5-dien-2-one
SMILESC=CC(=CC(C)=O)OC
InChIInChI=1S/C7H10O2/c1-4-7(9-3)5-6(2)8/h4-5H,1H2,2-3H3
InChIKeyHFNWTRLPTKAVEF-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
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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Related Compounds

ethane;(3E)-4-methoxyhexa-1,3,5-trien-2-amine
CID 170974286
N-[(1Z)-2-methoxybuta-1,3-dienyl]acetamide
CID 178170806
but-3-en-2-one;ethenoxyethene
CID 174835415
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
[(2Z,4E)-5-methoxyhepta-2,4,6-trien-3-yl]boronic acid
CID 143927143
tris(but-3-en-2-one);tungsten
CID 54606302
but-3-en-2-one;hydrochloride
CID 172746503
(2Z,3E)-2-[1-(dimethylamino)propan-2-ylidene]-4-methoxyhexa-3,5-dienal
CID 143510206
ethenoxyethene;methyl prop-2-enoate
CID 159119515
(1E)-2-methoxy-1-methylsulfanylbuta-1,3-diene
CID 178133797
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021

Frequently Asked Questions

What is the IUPAC name of 4-methoxyhexa-3,5-dien-2-one?
The IUPAC name of 4-methoxyhexa-3,5-dien-2-one (CID 71435103) is 4-methoxyhexa-3,5-dien-2-one.
What is the SMILES notation for 4-methoxyhexa-3,5-dien-2-one?
The canonical SMILES for 4-methoxyhexa-3,5-dien-2-one is C=CC(=CC(C)=O)OC.
What is the InChIKey of 4-methoxyhexa-3,5-dien-2-one?
The InChIKey is HFNWTRLPTKAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(9-3)5-6(2)8/h4-5H,1H2,2-3H3.
What are the key properties of 4-methoxyhexa-3,5-dien-2-one?
4-methoxyhexa-3,5-dien-2-one has a molecular weight of 126.15 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyhexa-3,5-dien-2-one is sourced from PubChem (CID 71435103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).