(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one

C11H16O2 — CID 89136011

IUPAC(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
SMILESC=C/C(=C\C=C(/C)OCC)C(C)=O
InChIInChI=1S/C11H16O2/c1-5-11(10(4)12)8-7-9(3)13-6-2/h5,7-8H,1,6H2,2-4H3/b9-7+,11-8+
InChIKeyKHFSPESTHPVHOS-BIZFVBGRSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one

(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one (PubChem CID 89136011) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
PubChem CID89136011
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
SMILESC=C/C(=C\C=C(/C)OCC)C(C)=O
InChIInChI=1S/C11H16O2/c1-5-11(10(4)12)8-7-9(3)13-6-2/h5,7-8H,1,6H2,2-4H3/b9-7+,11-8+
InChIKeyKHFSPESTHPVHOS-BIZFVBGRSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
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

ethyl 2-ethenylbut-2-enoate
CID 123198246
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
ethyl acetate;prop-2-enoic acid
CID 87362107
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate
CID 145190692
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
(3E)-3-(methoxymethylidene)pent-4-en-2-one
CID 71507795
chloroethene;ethyl acetate
CID 19771492

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one (CID 89136011) is (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one is C=C/C(=C\C=C(/C)OCC)C(C)=O.
What is the InChIKey of (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one?
The InChIKey is KHFSPESTHPVHOS-BIZFVBGRSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-11(10(4)12)8-7-9(3)13-6-2/h5,7-8H,1,6H2,2-4H3/b9-7+,11-8+.
What are the key properties of (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one?
(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one is sourced from PubChem (CID 89136011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).