(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid

C10H12O5 — CID 44566950

IUPAC(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
SMILESCOC1=CC(=O)OC(/C=C/C(=O)O)C1C
InChIInChI=1S/C10H12O5/c1-6-7(3-4-9(11)12)15-10(13)5-8(6)14-2/h3-7H,1-2H3,(H,11,12)/b4-3+
InChIKeyGJUNORWHWDKCEM-ONEGZZNKSA-N
MW212.20 g/mol
LogP0.72
Rot. Bonds3

About (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid

(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid (PubChem CID 44566950) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
PubChem CID44566950
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
SMILESCOC1=CC(=O)OC(/C=C/C(=O)O)C1C
InChIInChI=1S/C10H12O5/c1-6-7(3-4-9(11)12)15-10(13)5-8(6)14-2/h3-7H,1-2H3,(H,11,12)/b4-3+
InChIKeyGJUNORWHWDKCEM-ONEGZZNKSA-N
XLogP0.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
Chlamydospordiol
CID 190904
Pyrenocine C
CID 6439921
Ampelopyrone
CID 54751220
Germicidin M
CID 146684237
(7S,8R)-(-)-Chlamydospordiol
CID 40463757
Clearanol A
CID 52316412
Pestalotiopyrone E
CID 52920587
Pestalotiopyrone F
CID 52920588
4-(4-Methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid
CID 86084831
Novae-zelandin B
CID 101379191
5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
CID 134159025

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid (CID 44566950) is (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid is COC1=CC(=O)OC(/C=C/C(=O)O)C1C.
What is the InChIKey of (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid?
The InChIKey is GJUNORWHWDKCEM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12O5/c1-6-7(3-4-9(11)12)15-10(13)5-8(6)14-2/h3-7H,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid?
(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 44566950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).