4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one

C19H32O2 — CID 155299279

IUPAC4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one
SMILESC/C=C/CC(C)(C)C1OC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H32O2/c1-10-11-12-19(8,9)16-14(20)13(17(2,3)4)15(21-16)18(5,6)7/h10-11,16H,12H2,1-9H3/b11-10+
InChIKeyZSNCVDKGGFVTIA-ZHACJKMWSA-N
MW292.46 g/mol
LogP5.29
Rot. Bonds3

About 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one

4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one (PubChem CID 155299279) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one
PubChem CID155299279
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one
SMILESC/C=C/CC(C)(C)C1OC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H32O2/c1-10-11-12-19(8,9)16-14(20)13(17(2,3)4)15(21-16)18(5,6)7/h10-11,16H,12H2,1-9H3/b11-10+
InChIKeyZSNCVDKGGFVTIA-ZHACJKMWSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118262080
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1-(5-acetyl-3,3,4-trimethyl-2H-furan-2-yl)propan-1-one
CID 123826206
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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one?
The IUPAC name of 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one (CID 155299279) is 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one.
What is the SMILES notation for 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one?
The canonical SMILES for 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one is C/C=C/CC(C)(C)C1OC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one?
The InChIKey is ZSNCVDKGGFVTIA-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H32O2/c1-10-11-12-19(8,9)16-14(20)13(17(2,3)4)15(21-16)18(5,6)7/h10-11,16H,12H2,1-9H3/b11-10+.
What are the key properties of 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one?
4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one has a molecular weight of 292.46 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-[(E)-2-methylhex-4-en-2-yl]furan-3-one is sourced from PubChem (CID 155299279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).