(E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid

C14H14O5 — CID 134868016

IUPAC(E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid
SMILESCC1(C)CC(=O)c2cc(/C=C/C(=O)O)c(O)cc2O1
InChIInChI=1S/C14H14O5/c1-14(2)7-11(16)9-5-8(3-4-13(17)18)10(15)6-12(9)19-14/h3-6,15H,7H2,1-2H3,(H,17,18)/b4-3+
InChIKeySRIBCEWBDGXTJG-ONEGZZNKSA-N
MW262.26 g/mol
LogP2.23
Rot. Bonds2

About (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid

(E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid (PubChem CID 134868016) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid
PubChem CID134868016
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid
SMILESCC1(C)CC(=O)c2cc(/C=C/C(=O)O)c(O)cc2O1
InChIInChI=1S/C14H14O5/c1-14(2)7-11(16)9-5-8(3-4-13(17)18)10(15)6-12(9)19-14/h3-6,15H,7H2,1-2H3,(H,17,18)/b4-3+
InChIKeySRIBCEWBDGXTJG-ONEGZZNKSA-N
XLogP2.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid (CID 134868016) is (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid is CC1(C)CC(=O)c2cc(/C=C/C(=O)O)c(O)cc2O1.
What is the InChIKey of (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid?
The InChIKey is SRIBCEWBDGXTJG-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14O5/c1-14(2)7-11(16)9-5-8(3-4-13(17)18)10(15)6-12(9)19-14/h3-6,15H,7H2,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid?
(E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid is sourced from PubChem (CID 134868016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).