3-butoxycarbonylhexa-2,5-dienoic acid

C11H16O4 — CID 54204533

IUPAC3-butoxycarbonylhexa-2,5-dienoic acid
SMILESC=CCC(=CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C11H16O4/c1-3-5-7-15-11(14)9(6-4-2)8-10(12)13/h4,8H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyPROSUXRAWKLILW-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.92
Rot. Bonds7

About 3-butoxycarbonylhexa-2,5-dienoic acid

3-butoxycarbonylhexa-2,5-dienoic acid (PubChem CID 54204533) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-butoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name3-butoxycarbonylhexa-2,5-dienoic acid
PubChem CID54204533
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-butoxycarbonylhexa-2,5-dienoic acid
SMILESC=CCC(=CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C11H16O4/c1-3-5-7-15-11(14)9(6-4-2)8-10(12)13/h4,8H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyPROSUXRAWKLILW-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cavipetin B
CID 11237396
Cavipetin A
CID 14527061
Ethyl aconitate (mixed esters)
CID 20831806
Cavipetin D
CID 14527064
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
1-Propene-1,2,3-tricarboxylic acid, 1-ethyl ester, (1Z)-
CID 25088425
Boletinin I
CID 11154271
Boletinin F
CID 11429615
Boletinin E
CID 11475209
Boletinin G
CID 11750010
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of 3-butoxycarbonylhexa-2,5-dienoic acid (CID 54204533) is 3-butoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for 3-butoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for 3-butoxycarbonylhexa-2,5-dienoic acid is C=CCC(=CC(=O)O)C(=O)OCCCC.
What is the InChIKey of 3-butoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is PROSUXRAWKLILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-5-7-15-11(14)9(6-4-2)8-10(12)13/h4,8H,2-3,5-7H2,1H3,(H,12,13).
What are the key properties of 3-butoxycarbonylhexa-2,5-dienoic acid?
3-butoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 54204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).