2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene

C21H35O3P — CID 139889460

IUPAC2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene
SMILESCCCOP(=O)(C=C=C(C)C=CC1=C(C)CCCC1(C)C)OCCC
InChIInChI=1S/C21H35O3P/c1-7-15-23-25(22,24-16-8-2)17-13-18(3)11-12-20-19(4)10-9-14-21(20,5)6/h11-12,17H,7-10,14-16H2,1-6H3
InChIKeyORVMEVTYTOQIED-UHFFFAOYSA-N
MW366.48 g/mol
LogP7.17
Rot. Bonds9

About 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene

2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene (PubChem CID 139889460) has the molecular formula C21H35O3P and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene
PubChem CID139889460
Molecular FormulaC21H35O3P
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Name2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene
SMILESCCCOP(=O)(C=C=C(C)C=CC1=C(C)CCCC1(C)C)OCCC
InChIInChI=1S/C21H35O3P/c1-7-15-23-25(22,24-16-8-2)17-13-18(3)11-12-20-19(4)10-9-14-21(20,5)6/h11-12,17H,7-10,14-16H2,1-6H3
InChIKeyORVMEVTYTOQIED-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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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Related Compounds

Retinol phosphate
CID 6438395
6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene
CID 134841068
6-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,5,5-trimethylcyclohexene
CID 122205509
(4Z,6E)-4-[(E)-2-diethoxyphosphorylethenyl]-5,6-dipropyldeca-4,6-diene
CID 135026457
2-[(1E,3E,5E,7E)-8-diethoxyphosphoryl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 101657460
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
CID 121995
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
CID 6504905
Vitamin A Impurity 76
CID 11046086
2-[(1E,4E)-5-diethoxyphosphoryl-3-methylpenta-1,4-dienyl]-1,3,3-trimethylcyclohexene
CID 11056945
2-[(2E,4E)-5-diethoxyphosphoryl-3-methylpenta-2,4-dienyl]-1,3,3-trimethylcyclohexene
CID 11313813
2-[(1E,3E)-5-di(propan-2-yloxy)phosphoryl-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 15170600
[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid
CID 18638551

Frequently Asked Questions

What is the IUPAC name of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene (CID 139889460) is 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene is CCCOP(=O)(C=C=C(C)C=CC1=C(C)CCCC1(C)C)OCCC.
What is the InChIKey of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene?
The InChIKey is ORVMEVTYTOQIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35O3P/c1-7-15-23-25(22,24-16-8-2)17-13-18(3)11-12-20-19(4)10-9-14-21(20,5)6/h11-12,17H,7-10,14-16H2,1-6H3.
What are the key properties of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene?
2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene has a molecular weight of 366.48 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3,4-trienyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 139889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).