(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal

C10H10O4 — CID 5387141

IUPAC(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
SMILESCOc1cc(=O)oc(/C=C/C=O)c1C
InChIInChI=1S/C10H10O4/c1-7-8(4-3-5-11)14-10(12)6-9(7)13-2/h3-6H,1-2H3/b4-3+
InChIKeyAIRRMJKMFDZHMS-ONEGZZNKSA-N
MW194.19 g/mol
LogP1.17
Rot. Bonds3

About (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal

(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal (PubChem CID 5387141) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
PubChem CID5387141
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
SMILESCOc1cc(=O)oc(/C=C/C=O)c1C
InChIInChI=1S/C10H10O4/c1-7-8(4-3-5-11)14-10(12)6-9(7)13-2/h3-6H,1-2H3/b4-3+
InChIKeyAIRRMJKMFDZHMS-ONEGZZNKSA-N
XLogP1.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
Methyl coumalate
CID 80113
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
Nocapyrone F
CID 53345950
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
CID 101938024
methyl (2E,4Z,6E,8E,10E,12E,14E)-4,8,13-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
CID 131751234
Ifhbfwlmlspism-fkjilziqsa-
CID 11368654
6-Ethyl-4-methyl-2H-pyran-2-one
CID 13758629

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal (CID 5387141) is (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal is COc1cc(=O)oc(/C=C/C=O)c1C.
What is the InChIKey of (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal?
The InChIKey is AIRRMJKMFDZHMS-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10O4/c1-7-8(4-3-5-11)14-10(12)6-9(7)13-2/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal?
(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal has a molecular weight of 194.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal is sourced from PubChem (CID 5387141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).