2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

C21H37O3P — CID 15170600

IUPAC2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/CP(=O)(OC(C)C)OC(C)C)C(C)(C)CCC1
InChIInChI=1S/C21H37O3P/c1-16(2)23-25(22,24-17(3)4)15-13-18(5)11-12-20-19(6)10-9-14-21(20,7)8/h11-13,16-17H,9-10,14-15H2,1-8H3/b12-11+,18-13+
InChIKeyMEZJGSFVGMWHGT-RZMWGWOTSA-N
MW368.50 g/mol
LogP7.06
Rot. Bonds8

About 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 15170600) has the molecular formula C21H37O3P and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID15170600
Molecular FormulaC21H37O3P
Molecular Weight368.50 g/mol
Exact Mass368.25
IUPAC Name2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/CP(=O)(OC(C)C)OC(C)C)C(C)(C)CCC1
InChIInChI=1S/C21H37O3P/c1-16(2)23-25(22,24-17(3)4)15-13-18(5)11-12-20-19(6)10-9-14-21(20,7)8/h11-13,16-17H,9-10,14-15H2,1-8H3/b12-11+,18-13+
InChIKeyMEZJGSFVGMWHGT-RZMWGWOTSA-N
XLogP7.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 15170600) is 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is CC1=C(/C=C/C(C)=C/CP(=O)(OC(C)C)OC(C)C)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is MEZJGSFVGMWHGT-RZMWGWOTSA-N. The full InChI is InChI=1S/C21H37O3P/c1-16(2)23-25(22,24-17(3)4)15-13-18(5)11-12-20-19(6)10-9-14-21(20,7)8/h11-13,16-17H,9-10,14-15H2,1-8H3/b12-11+,18-13+.
What are the key properties of 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 368.50 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 15170600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).