5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan

C12H16O — CID 130404285

IUPAC5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan
SMILESC=C/C=C\C1=C(C=C)CC(C)(C)O1
InChIInChI=1S/C12H16O/c1-5-7-8-11-10(6-2)9-12(3,4)13-11/h5-8H,1-2,9H2,3-4H3/b8-7-
InChIKeyPZRBUPBBQPJHOQ-FPLPWBNLSA-N
MW176.26 g/mol
LogP3.37
Rot. Bonds3

About 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan

5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan (PubChem CID 130404285) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan
PubChem CID130404285
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan
SMILESC=C/C=C\C1=C(C=C)CC(C)(C)O1
InChIInChI=1S/C12H16O/c1-5-7-8-11-10(6-2)9-12(3,4)13-11/h5-8H,1-2,9H2,3-4H3/b8-7-
InChIKeyPZRBUPBBQPJHOQ-FPLPWBNLSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan (CID 130404285) is 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan is C=C/C=C\C1=C(C=C)CC(C)(C)O1.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan?
The InChIKey is PZRBUPBBQPJHOQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H16O/c1-5-7-8-11-10(6-2)9-12(3,4)13-11/h5-8H,1-2,9H2,3-4H3/b8-7-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan?
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan has a molecular weight of 176.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2,2-dimethyl-3H-furan is sourced from PubChem (CID 130404285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).