5-ethenoxycarbonylhepta-4,6-dienoic acid

C10H12O4 — CID 135381631

IUPAC5-ethenoxycarbonylhepta-4,6-dienoic acid
SMILESC=COC(=O)C(C=C)=CCCC(=O)O
InChIInChI=1S/C10H12O4/c1-3-8(10(13)14-4-2)6-5-7-9(11)12/h3-4,6H,1-2,5,7H2,(H,11,12)
InChIKeyFBIWWTFGLQFSRP-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.65
Rot. Bonds6

About 5-ethenoxycarbonylhepta-4,6-dienoic acid

5-ethenoxycarbonylhepta-4,6-dienoic acid (PubChem CID 135381631) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 5-ethenoxycarbonylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name5-ethenoxycarbonylhepta-4,6-dienoic acid
PubChem CID135381631
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name5-ethenoxycarbonylhepta-4,6-dienoic acid
SMILESC=COC(=O)C(C=C)=CCCC(=O)O
InChIInChI=1S/C10H12O4/c1-3-8(10(13)14-4-2)6-5-7-9(11)12/h3-4,6H,1-2,5,7H2,(H,11,12)
InChIKeyFBIWWTFGLQFSRP-UHFFFAOYSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-ethenylhex-2-enedioic acid
CID 150605900
bis(ethenyl) 2-ethenylbut-2-enedioate
CID 123538046
(4E)-5-chlorohepta-4,6-dienoic acid
CID 89336110
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
45-ethenoxy-45-oxopentatetracontanoic acid
CID 139682706
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
CID 20715376
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
CID 174587299
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
(E)-6-ethenoxy-6-oxohex-2-enoic acid
CID 67924628
4,4-dideuterionon-8-enoic acid
CID 10820841

Frequently Asked Questions

What is the IUPAC name of 5-ethenoxycarbonylhepta-4,6-dienoic acid?
The IUPAC name of 5-ethenoxycarbonylhepta-4,6-dienoic acid (CID 135381631) is 5-ethenoxycarbonylhepta-4,6-dienoic acid.
What is the SMILES notation for 5-ethenoxycarbonylhepta-4,6-dienoic acid?
The canonical SMILES for 5-ethenoxycarbonylhepta-4,6-dienoic acid is C=COC(=O)C(C=C)=CCCC(=O)O.
What is the InChIKey of 5-ethenoxycarbonylhepta-4,6-dienoic acid?
The InChIKey is FBIWWTFGLQFSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-8(10(13)14-4-2)6-5-7-9(11)12/h3-4,6H,1-2,5,7H2,(H,11,12).
What are the key properties of 5-ethenoxycarbonylhepta-4,6-dienoic acid?
5-ethenoxycarbonylhepta-4,6-dienoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenoxycarbonylhepta-4,6-dienoic acid is sourced from PubChem (CID 135381631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).