4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one

C20H26O2 — CID 54607778

IUPAC4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one
SMILESCC1=C(/C=C/C(C)=C\c2cc(C)cc(=O)o2)C(C)(C)CCC1
InChIInChI=1S/C20H26O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11-
InChIKeyIDONGASDKGNTSU-LSHJULRISA-N
MW298.43 g/mol
LogP5.43
Rot. Bonds3

About 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one

4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one (PubChem CID 54607778) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one
PubChem CID54607778
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one
SMILESCC1=C(/C=C/C(C)=C\c2cc(C)cc(=O)o2)C(C)(C)CCC1
InChIInChI=1S/C20H26O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11-
InChIKeyIDONGASDKGNTSU-LSHJULRISA-N
XLogP5.43
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.43
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 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one?
The IUPAC name of 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one (CID 54607778) is 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one.
What is the SMILES notation for 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one?
The canonical SMILES for 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one is CC1=C(/C=C/C(C)=C\c2cc(C)cc(=O)o2)C(C)(C)CCC1.
What is the InChIKey of 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one?
The InChIKey is IDONGASDKGNTSU-LSHJULRISA-N. The full InChI is InChI=1S/C20H26O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11-.
What are the key properties of 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one?
4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one has a molecular weight of 298.43 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyran-2-one is sourced from PubChem (CID 54607778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).