(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid

C14H10O4 — CID 88947130

IUPAC(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid
SMILESO=Cc1c(O)ccc2cc(/C=C/C(=O)O)ccc12
InChIInChI=1S/C14H10O4/c15-8-12-11-4-1-9(2-6-14(17)18)7-10(11)3-5-13(12)16/h1-8,16H,(H,17,18)/b6-2+
InChIKeyXSPMZBDQBVXNGH-QHHAFSJGSA-N
MW242.23 g/mol
LogP2.46
Rot. Bonds3

About (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid

(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid (PubChem CID 88947130) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid
PubChem CID88947130
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid
SMILESO=Cc1c(O)ccc2cc(/C=C/C(=O)O)ccc12
InChIInChI=1S/C14H10O4/c15-8-12-11-4-1-9(2-6-14(17)18)7-10(11)3-5-13(12)16/h1-8,16H,(H,17,18)/b6-2+
InChIKeyXSPMZBDQBVXNGH-QHHAFSJGSA-N
XLogP2.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid (CID 88947130) is (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid is O=Cc1c(O)ccc2cc(/C=C/C(=O)O)ccc12.
What is the InChIKey of (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is XSPMZBDQBVXNGH-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H10O4/c15-8-12-11-4-1-9(2-6-14(17)18)7-10(11)3-5-13(12)16/h1-8,16H,(H,17,18)/b6-2+.
What are the key properties of (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid?
(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 88947130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).