2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene

C21H35O3P — CID 139889463

IUPAC2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene
SMILESCC(=C=CP(=O)(OC(C)C)OC(C)C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C21H35O3P/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/h11-12,15-17H,9-10,14H2,1-8H3
InChIKeyCHAOAEDJXDUBCH-UHFFFAOYSA-N
MW366.48 g/mol
LogP7.17
Rot. Bonds7

About 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene

2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene (PubChem CID 139889463) has the molecular formula C21H35O3P and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene
PubChem CID139889463
Molecular FormulaC21H35O3P
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Name2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene
SMILESCC(=C=CP(=O)(OC(C)C)OC(C)C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C21H35O3P/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/h11-12,15-17H,9-10,14H2,1-8H3
InChIKeyCHAOAEDJXDUBCH-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 57.17
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-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene (CID 139889463) is 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene is CC(=C=CP(=O)(OC(C)C)OC(C)C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is CHAOAEDJXDUBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O3P/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/h11-12,15-17H,9-10,14H2,1-8H3.
What are the key properties of 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene?
2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 366.48 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3,4-trienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 139889463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).