(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid

C13H16O5 — CID 129147733

IUPAC(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)[C@H](OC(=O)CC(C)=O)C(=O)O
InChIInChI=1S/C13H16O5/c1-4-6-7-10(5-2)12(13(16)17)18-11(15)8-9(3)14/h4-7,12H,1,8H2,2-3H3,(H,16,17)/b7-6-,10-5+/t12-/m0/s1
InChIKeyPXIHSBJDJGTSHL-SNQJQDCBSA-N
MW252.27 g/mol
LogP1.65
Rot. Bonds7

About (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid

(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid (PubChem CID 129147733) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid.

Molecular Properties

Compound Name(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid
PubChem CID129147733
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)[C@H](OC(=O)CC(C)=O)C(=O)O
InChIInChI=1S/C13H16O5/c1-4-6-7-10(5-2)12(13(16)17)18-11(15)8-9(3)14/h4-7,12H,1,8H2,2-3H3,(H,16,17)/b7-6-,10-5+/t12-/m0/s1
InChIKeyPXIHSBJDJGTSHL-SNQJQDCBSA-N
XLogP1.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid?
The IUPAC name of (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid (CID 129147733) is (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid.
What is the SMILES notation for (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid?
The canonical SMILES for (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid is C=C/C=C\C(=C/C)[C@H](OC(=O)CC(C)=O)C(=O)O.
What is the InChIKey of (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid?
The InChIKey is PXIHSBJDJGTSHL-SNQJQDCBSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-6-7-10(5-2)12(13(16)17)18-11(15)8-9(3)14/h4-7,12H,1,8H2,2-3H3,(H,16,17)/b7-6-,10-5+/t12-/m0/s1.
What are the key properties of (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid?
(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid is sourced from PubChem (CID 129147733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).