5-propoxycarbonylhexa-2,5-dienoic acid

C10H14O4 — CID 54464078

IUPAC5-propoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OCCC
InChIInChI=1S/C10H14O4/c1-3-7-14-10(13)8(2)5-4-6-9(11)12/h4,6H,2-3,5,7H2,1H3,(H,11,12)
InChIKeyXDQHNANFKNJMKA-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.53
Rot. Bonds6

About 5-propoxycarbonylhexa-2,5-dienoic acid

5-propoxycarbonylhexa-2,5-dienoic acid (PubChem CID 54464078) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-propoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-propoxycarbonylhexa-2,5-dienoic acid
PubChem CID54464078
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-propoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OCCC
InChIInChI=1S/C10H14O4/c1-3-7-14-10(13)8(2)5-4-6-9(11)12/h4,6H,2-3,5,7H2,1H3,(H,11,12)
InChIKeyXDQHNANFKNJMKA-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of 5-propoxycarbonylhexa-2,5-dienoic acid (CID 54464078) is 5-propoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for 5-propoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for 5-propoxycarbonylhexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OCCC.
What is the InChIKey of 5-propoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is XDQHNANFKNJMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-7-14-10(13)8(2)5-4-6-9(11)12/h4,6H,2-3,5,7H2,1H3,(H,11,12).
What are the key properties of 5-propoxycarbonylhexa-2,5-dienoic acid?
5-propoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 54464078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).