1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one

C11H16O2 — CID 170110125

IUPAC1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one
SMILESC=C(OCC(C)=O)C(/C=C\C)=C/C
InChIInChI=1S/C11H16O2/c1-5-7-11(6-2)10(4)13-8-9(3)12/h5-7H,4,8H2,1-3H3/b7-5-,11-6+
InChIKeyKSLKTEAJGJVUFN-LAVHUSFLSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one

1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one (PubChem CID 170110125) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one
PubChem CID170110125
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one
SMILESC=C(OCC(C)=O)C(/C=C\C)=C/C
InChIInChI=1S/C11H16O2/c1-5-7-11(6-2)10(4)13-8-9(3)12/h5-7H,4,8H2,1-3H3/b7-5-,11-6+
InChIKeyKSLKTEAJGJVUFN-LAVHUSFLSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one?
The IUPAC name of 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one (CID 170110125) is 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one.
What is the SMILES notation for 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one?
The canonical SMILES for 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one is C=C(OCC(C)=O)C(/C=C\C)=C/C.
What is the InChIKey of 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one?
The InChIKey is KSLKTEAJGJVUFN-LAVHUSFLSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-11(6-2)10(4)13-8-9(3)12/h5-7H,4,8H2,1-3H3/b7-5-,11-6+.
What are the key properties of 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one?
1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-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 1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one is sourced from PubChem (CID 170110125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).