4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol

C20H28O2 — CID 168877992

IUPAC4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol
SMILESC=CC(C)=CC1(O)OC=CC(C)=C1C1=C(C)CCCC1(C)C
InChIInChI=1S/C20H28O2/c1-7-14(2)13-20(21)18(16(4)10-12-22-20)17-15(3)9-8-11-19(17,5)6/h7,10,12-13,21H,1,8-9,11H2,2-6H3
InChIKeyRHWPRKJNGXXLDS-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.19
Rot. Bonds3

About 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol

4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol (PubChem CID 168877992) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol.

Molecular Properties

Compound Name4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol
PubChem CID168877992
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol
SMILESC=CC(C)=CC1(O)OC=CC(C)=C1C1=C(C)CCCC1(C)C
InChIInChI=1S/C20H28O2/c1-7-14(2)13-20(21)18(16(4)10-12-22-20)17-15(3)9-8-11-19(17,5)6/h7,10,12-13,21H,1,8-9,11H2,2-6H3
InChIKeyRHWPRKJNGXXLDS-UHFFFAOYSA-N
XLogP5.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
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-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol?
The IUPAC name of 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol (CID 168877992) is 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol.
What is the SMILES notation for 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol?
The canonical SMILES for 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol is C=CC(C)=CC1(O)OC=CC(C)=C1C1=C(C)CCCC1(C)C.
What is the InChIKey of 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol?
The InChIKey is RHWPRKJNGXXLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-7-14(2)13-20(21)18(16(4)10-12-22-20)17-15(3)9-8-11-19(17,5)6/h7,10,12-13,21H,1,8-9,11H2,2-6H3.
What are the key properties of 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol?
4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol has a molecular weight of 300.44 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylbuta-1,3-dienyl)-3-(2,6,6-trimethylcyclohexen-1-yl)pyran-2-ol is sourced from PubChem (CID 168877992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).