5-methoxycarbonylhexa-2,5-dienoic acid

C8H10O4 — CID 54010254

IUPAC5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC
InChIInChI=1S/C8H10O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5H,1,4H2,2H3,(H,9,10)
InChIKeyKRVFWHOOGMXUIU-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds4

About 5-methoxycarbonylhexa-2,5-dienoic acid

5-methoxycarbonylhexa-2,5-dienoic acid (PubChem CID 54010254) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-methoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-methoxycarbonylhexa-2,5-dienoic acid
PubChem CID54010254
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-methoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC
InChIInChI=1S/C8H10O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5H,1,4H2,2H3,(H,9,10)
InChIKeyKRVFWHOOGMXUIU-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.75
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-methoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of 5-methoxycarbonylhexa-2,5-dienoic acid (CID 54010254) is 5-methoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for 5-methoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for 5-methoxycarbonylhexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OC.
What is the InChIKey of 5-methoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is KRVFWHOOGMXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5H,1,4H2,2H3,(H,9,10).
What are the key properties of 5-methoxycarbonylhexa-2,5-dienoic acid?
5-methoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 54010254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).