3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid

C13H12O5 — CID 76693458

IUPAC3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid
SMILESC=CC(=CC)Oc1cc(OC=O)cc(C(=O)O)c1
InChIInChI=1S/C13H12O5/c1-3-10(4-2)18-12-6-9(13(15)16)5-11(7-12)17-8-14/h3-8H,1H2,2H3,(H,15,16)
InChIKeyKMDPHXONFLKMTI-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.39
Rot. Bonds6

About 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid

3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid (PubChem CID 76693458) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid.

Molecular Properties

Compound Name3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid
PubChem CID76693458
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid
SMILESC=CC(=CC)Oc1cc(OC=O)cc(C(=O)O)c1
InChIInChI=1S/C13H12O5/c1-3-10(4-2)18-12-6-9(13(15)16)5-11(7-12)17-8-14/h3-8H,1H2,2H3,(H,15,16)
InChIKeyKMDPHXONFLKMTI-UHFFFAOYSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid?
The IUPAC name of 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid (CID 76693458) is 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid.
What is the SMILES notation for 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid?
The canonical SMILES for 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid is C=CC(=CC)Oc1cc(OC=O)cc(C(=O)O)c1.
What is the InChIKey of 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid?
The InChIKey is KMDPHXONFLKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-10(4-2)18-12-6-9(13(15)16)5-11(7-12)17-8-14/h3-8H,1H2,2H3,(H,15,16).
What are the key properties of 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid?
3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid has a molecular weight of 248.23 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid is sourced from PubChem (CID 76693458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).