(E)-7,7-diethoxyhept-2-en-4-ynoic acid

C11H16O4 — CID 15271861

IUPAC(E)-7,7-diethoxyhept-2-en-4-ynoic acid
SMILESCCOC(CC#C/C=C/C(=O)O)OCC
InChIInChI=1S/C11H16O4/c1-3-14-11(15-4-2)9-7-5-6-8-10(12)13/h6,8,11H,3-4,9H2,1-2H3,(H,12,13)/b8-6+
InChIKeySZMZPHHWJKAMFW-SOFGYWHQSA-N
MW212.25 g/mol
LogP1.42
Rot. Bonds6

About (E)-7,7-diethoxyhept-2-en-4-ynoic acid

(E)-7,7-diethoxyhept-2-en-4-ynoic acid (PubChem CID 15271861) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is (E)-7,7-diethoxyhept-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-7,7-diethoxyhept-2-en-4-ynoic acid
PubChem CID15271861
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name(E)-7,7-diethoxyhept-2-en-4-ynoic acid
SMILESCCOC(CC#C/C=C/C(=O)O)OCC
InChIInChI=1S/C11H16O4/c1-3-14-11(15-4-2)9-7-5-6-8-10(12)13/h6,8,11H,3-4,9H2,1-2H3,(H,12,13)/b8-6+
InChIKeySZMZPHHWJKAMFW-SOFGYWHQSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-diethoxypent-2-yn-1-ol
CID 12720734
3-(1-ethoxypropoxy)prop-2-enoic acid
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CID 131243205
(E)-6-oxonon-2-en-4-ynoic acid
CID 131239844
(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
CID 102422990
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
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(E)-10-hydroxydec-2-en-4,6,8-triynoic acid
CID 101411203
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874

Frequently Asked Questions

What is the IUPAC name of (E)-7,7-diethoxyhept-2-en-4-ynoic acid?
The IUPAC name of (E)-7,7-diethoxyhept-2-en-4-ynoic acid (CID 15271861) is (E)-7,7-diethoxyhept-2-en-4-ynoic acid.
What is the SMILES notation for (E)-7,7-diethoxyhept-2-en-4-ynoic acid?
The canonical SMILES for (E)-7,7-diethoxyhept-2-en-4-ynoic acid is CCOC(CC#C/C=C/C(=O)O)OCC.
What is the InChIKey of (E)-7,7-diethoxyhept-2-en-4-ynoic acid?
The InChIKey is SZMZPHHWJKAMFW-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-11(15-4-2)9-7-5-6-8-10(12)13/h6,8,11H,3-4,9H2,1-2H3,(H,12,13)/b8-6+.
What are the key properties of (E)-7,7-diethoxyhept-2-en-4-ynoic acid?
(E)-7,7-diethoxyhept-2-en-4-ynoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-diethoxyhept-2-en-4-ynoic acid is sourced from PubChem (CID 15271861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).