4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one

C19H26O3 — CID 66559276

IUPAC4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one
SMILESCC1=CC(O/C=C(C)\C=C\C2=C(C)CCCC2(C)C)OC1=O
InChIInChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-
InChIKeyOTIYLZVFQIMLQH-FRGMPSNRSA-N
MW302.41 g/mol
LogP4.82
Rot. Bonds4

About 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one

4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one (PubChem CID 66559276) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one
PubChem CID66559276
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one
SMILESCC1=CC(O/C=C(C)\C=C\C2=C(C)CCCC2(C)C)OC1=O
InChIInChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-
InChIKeyOTIYLZVFQIMLQH-FRGMPSNRSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one?
The IUPAC name of 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one (CID 66559276) is 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one.
What is the SMILES notation for 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one?
The canonical SMILES for 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one is CC1=CC(O/C=C(C)\C=C\C2=C(C)CCCC2(C)C)OC1=O.
What is the InChIKey of 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one?
The InChIKey is OTIYLZVFQIMLQH-FRGMPSNRSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-.
What are the key properties of 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one?
4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one has a molecular weight of 302.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-2H-furan-5-one is sourced from PubChem (CID 66559276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).