(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid

C13H10O4 — CID 170873430

IUPAC(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid
SMILESC/C(=C\c1ccc2oc(=O)ccc2c1)C(=O)O
InChIInChI=1S/C13H10O4/c1-8(13(15)16)6-9-2-4-11-10(7-9)3-5-12(14)17-11/h2-7H,1H3,(H,15,16)/b8-6+
InChIKeyAAHXDVNAIXDTNE-SOFGYWHQSA-N
MW230.22 g/mol
LogP2.28
Rot. Bonds2

About (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid

(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid (PubChem CID 170873430) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid
PubChem CID170873430
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid
SMILESC/C(=C\c1ccc2oc(=O)ccc2c1)C(=O)O
InChIInChI=1S/C13H10O4/c1-8(13(15)16)6-9-2-4-11-10(7-9)3-5-12(14)17-11/h2-7H,1H3,(H,15,16)/b8-6+
InChIKeyAAHXDVNAIXDTNE-SOFGYWHQSA-N
XLogP2.28
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
(Z)-2-methyl-3-(2-propan-2-yl-1-benzofuran-6-yl)prop-2-enoic acid
CID 155397251
(E)-3-[2-(4-bromobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
CID 170873362
(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
CID 170873364
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
CID 69361395
1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione
CID 90793049
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
CID 23193063
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
(2-oxochromen-6-yl)carbamic acid
CID 18427920
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681172

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid (CID 170873430) is (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid is C/C(=C\c1ccc2oc(=O)ccc2c1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid?
The InChIKey is AAHXDVNAIXDTNE-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H10O4/c1-8(13(15)16)6-9-2-4-11-10(7-9)3-5-12(14)17-11/h2-7H,1H3,(H,15,16)/b8-6+.
What are the key properties of (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid?
(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid has a molecular weight of 230.22 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid is sourced from PubChem (CID 170873430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).