5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one

C19H28O2 — CID 130354377

IUPAC5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one
SMILESC=C/C=C\C1=C(C=C)OC(=O)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C19H28O2/c1-9-11-12-13-14(10-2)21-17(20)16(19(6,7)8)15(13)18(3,4)5/h9-12,15-16H,1-2H2,3-8H3/b12-11-
InChIKeyLXNKHHUVOWAJPP-QXMHVHEDSA-N
MW288.43 g/mol
LogP5.05
Rot. Bonds3

About 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one

5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one (PubChem CID 130354377) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one
PubChem CID130354377
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one
SMILESC=C/C=C\C1=C(C=C)OC(=O)C(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C19H28O2/c1-9-11-12-13-14(10-2)21-17(20)16(19(6,7)8)15(13)18(3,4)5/h9-12,15-16H,1-2H2,3-8H3/b12-11-
InChIKeyLXNKHHUVOWAJPP-QXMHVHEDSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one (CID 130354377) is 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one is C=C/C=C\C1=C(C=C)OC(=O)C(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one?
The InChIKey is LXNKHHUVOWAJPP-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H28O2/c1-9-11-12-13-14(10-2)21-17(20)16(19(6,7)8)15(13)18(3,4)5/h9-12,15-16H,1-2H2,3-8H3/b12-11-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one?
5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one has a molecular weight of 288.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 130354377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).