(3E)-1-methoxyhexa-3,5-dien-2-one

C7H10O2 — CID 131241079

IUPAC(3E)-1-methoxyhexa-3,5-dien-2-one
SMILESC=C/C=C/C(=O)COC
InChIInChI=1S/C7H10O2/c1-3-4-5-7(8)6-9-2/h3-5H,1,6H2,2H3/b5-4+
InChIKeyIDTSFOIOOZHRDQ-SNAWJCMRSA-N
MW126.15 g/mol
LogP0.94
Rot. Bonds4

About (3E)-1-methoxyhexa-3,5-dien-2-one

(3E)-1-methoxyhexa-3,5-dien-2-one (PubChem CID 131241079) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (3E)-1-methoxyhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-1-methoxyhexa-3,5-dien-2-one
PubChem CID131241079
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(3E)-1-methoxyhexa-3,5-dien-2-one
SMILESC=C/C=C/C(=O)COC
InChIInChI=1S/C7H10O2/c1-3-4-5-7(8)6-9-2/h3-5H,1,6H2,2H3/b5-4+
InChIKeyIDTSFOIOOZHRDQ-SNAWJCMRSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene
CID 143500367
methyl 4-oxoocta-5,7-dienoate
CID 57042695
2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
CID 145170354
methyl (4Z)-3-methylidenehepta-4,6-dienoate
CID 143290496
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
2-methoxybutan-2-yl penta-2,4-dienoate
CID 57183195
ethyl [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbonate
CID 142095752
ethenyl (2E)-penta-2,4-dienoate
CID 87528503
(2Z,3Z)-2-(1-methoxyethylidene)-N-methylhexa-3,5-dienamide
CID 144546397
3-ethylidenehepta-4,6-dienoic acid
CID 90984138
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666
methylsulfonyl (2Z)-penta-2,4-dienoate
CID 89441822

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methoxyhexa-3,5-dien-2-one?
The IUPAC name of (3E)-1-methoxyhexa-3,5-dien-2-one (CID 131241079) is (3E)-1-methoxyhexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-1-methoxyhexa-3,5-dien-2-one?
The canonical SMILES for (3E)-1-methoxyhexa-3,5-dien-2-one is C=C/C=C/C(=O)COC.
What is the InChIKey of (3E)-1-methoxyhexa-3,5-dien-2-one?
The InChIKey is IDTSFOIOOZHRDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-4-5-7(8)6-9-2/h3-5H,1,6H2,2H3/b5-4+.
What are the key properties of (3E)-1-methoxyhexa-3,5-dien-2-one?
(3E)-1-methoxyhexa-3,5-dien-2-one has a molecular weight of 126.15 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methoxyhexa-3,5-dien-2-one is sourced from PubChem (CID 131241079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).