(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one

C10H10O2 — CID 145244673

IUPAC(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one
SMILESC#CC(=O)C(/C=C\OC)=C/C=C
InChIInChI=1S/C10H10O2/c1-4-6-9(7-8-12-3)10(11)5-2/h2,4,6-8H,1H2,3H3/b8-7-,9-6+
InChIKeyARBGUUQDCLTBMX-SOKJVCRVSA-N
MW162.19 g/mol
LogP1.46
Rot. Bonds4

About (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one

(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one (PubChem CID 145244673) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one.

Molecular Properties

Compound Name(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one
PubChem CID145244673
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one
SMILESC#CC(=O)C(/C=C\OC)=C/C=C
InChIInChI=1S/C10H10O2/c1-4-6-9(7-8-12-3)10(11)5-2/h2,4,6-8H,1H2,3H3/b8-7-,9-6+
InChIKeyARBGUUQDCLTBMX-SOKJVCRVSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.46
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-4-[(Z)-2-methoxyethenyl]-5-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 130219587
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(E)-4-methoxy-2-oxobut-3-enoyl chloride
CID 15651848
sodium;hydride;3-methoxyprop-2-enoic acid
CID 175287980
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003
(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine
CID 145016695
(1E)-1-methoxy-3-methylbuta-1,3-diene
CID 10877062
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
1-methoxybuta-1,3-diene;3-methoxyprop-1-yne
CID 160966775
[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel
CID 156733186
(E)-1-chloro-4-methoxybut-3-en-2-one
CID 117273029
ethane;(1Z)-1-methoxybuta-1,3-diene
CID 143380385

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one?
The IUPAC name of (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one (CID 145244673) is (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one.
What is the SMILES notation for (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one?
The canonical SMILES for (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one is C#CC(=O)C(/C=C\OC)=C/C=C.
What is the InChIKey of (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one?
The InChIKey is ARBGUUQDCLTBMX-SOKJVCRVSA-N. The full InChI is InChI=1S/C10H10O2/c1-4-6-9(7-8-12-3)10(11)5-2/h2,4,6-8H,1H2,3H3/b8-7-,9-6+.
What are the key properties of (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one?
(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one has a molecular weight of 162.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one is sourced from PubChem (CID 145244673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).