6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one

C10H10O3 — CID 6476408

IUPAC6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one
SMILESC=C/C=C/c1cc(OC)cc(=O)o1
InChIInChI=1S/C10H10O3/c1-3-4-5-8-6-9(12-2)7-10(11)13-8/h3-7H,1H2,2H3/b5-4+
InChIKeyFWHHUGFUPIKHPB-SNAWJCMRSA-N
MW178.19 g/mol
LogP1.85
Rot. Bonds3

About 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one

6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one (PubChem CID 6476408) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one
PubChem CID6476408
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one
SMILESC=C/C=C/c1cc(OC)cc(=O)o1
InChIInChI=1S/C10H10O3/c1-3-4-5-8-6-9(12-2)7-10(11)13-8/h3-7H,1H2,2H3/b5-4+
InChIKeyFWHHUGFUPIKHPB-SNAWJCMRSA-N
XLogP1.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl sorbate
CID 1550470
Allyl sorbate
CID 6435833
Methyltriacetolactone
CID 12651
Propyl sorbate
CID 5368950
2,4-Hexadienoic acid, 1-methylethyl ester
CID 5368972
Ethyl (2E)-3-ethoxy-2-butenoate
CID 5354173
Ethyl hexa-2,4-dienoate
CID 16970
Matricaria lactone
CID 6277481
methyl (2E)-3-methoxybut-2-enoate
CID 5357209
Triacetate lactone oxoanion
CID 25201324
6-Penta-1,3-diynylpyran-2-one
CID 265580
Ethyl 3-methoxy-2-butenoate
CID 6382292

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one (CID 6476408) is 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one is C=C/C=C/c1cc(OC)cc(=O)o1.
What is the InChIKey of 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one?
The InChIKey is FWHHUGFUPIKHPB-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10O3/c1-3-4-5-8-6-9(12-2)7-10(11)13-8/h3-7H,1H2,2H3/b5-4+.
What are the key properties of 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one?
6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one has a molecular weight of 178.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-buta-1,3-dienyl]-4-methoxypyran-2-one is sourced from PubChem (CID 6476408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).