(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one

C11H14O2 — CID 143137831

IUPAC(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one
SMILESC/C=C\C=C1\C(=O)CCO\C1=C\C
InChIInChI=1S/C11H14O2/c1-3-5-6-9-10(12)7-8-13-11(9)4-2/h3-6H,7-8H2,1-2H3/b5-3-,9-6-,11-4+
InChIKeyPWGVCVQQIKZTJZ-FJCQWUQWSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds1

About (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one

(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one (PubChem CID 143137831) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one.

Molecular Properties

Compound Name(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one
PubChem CID143137831
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one
SMILESC/C=C\C=C1\C(=O)CCO\C1=C\C
InChIInChI=1S/C11H14O2/c1-3-5-6-9-10(12)7-8-13-11(9)4-2/h3-6H,7-8H2,1-2H3/b5-3-,9-6-,11-4+
InChIKeyPWGVCVQQIKZTJZ-FJCQWUQWSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(Methoxymethyl)-1,4-benzoquinone
CID 5314224
Benzopyran-5-one
CID 18782100
Xanthene-1,8(2h)-dione
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Dibenzopyrone
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Chromen-5(2h)-one
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(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
CID 134289756
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
5-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
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4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one?
The IUPAC name of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one (CID 143137831) is (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one.
What is the SMILES notation for (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one?
The canonical SMILES for (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one is C/C=C\C=C1\C(=O)CCO\C1=C\C.
What is the InChIKey of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one?
The InChIKey is PWGVCVQQIKZTJZ-FJCQWUQWSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-6-9-10(12)7-8-13-11(9)4-2/h3-6H,7-8H2,1-2H3/b5-3-,9-6-,11-4+.
What are the key properties of (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one?
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one is sourced from PubChem (CID 143137831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).