2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene

C21H37O3P — CID 139767907

IUPAC2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene
SMILESCCCOP(=O)(CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCC
InChIInChI=1S/C21H37O3P/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/h11-13H,7-10,14-17H2,1-6H3
InChIKeyRHUJIKLJUJLPPX-UHFFFAOYSA-N
MW368.50 g/mol
LogP7.06
Rot. Bonds10

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

2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene (PubChem CID 139767907) has the molecular formula C21H37O3P and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene
PubChem CID139767907
Molecular FormulaC21H37O3P
Molecular Weight368.50 g/mol
Exact Mass368.25
IUPAC Name2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene
SMILESCCCOP(=O)(CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCC
InChIInChI=1S/C21H37O3P/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/h11-13H,7-10,14-17H2,1-6H3
InChIKeyRHUJIKLJUJLPPX-UHFFFAOYSA-N
XLogP7.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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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Related Compounds

(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
1,3,3-trimethyl-2-[(1E,3E,6E)-3-methylocta-1,3,6-trienyl]cyclohexene
CID 91512898
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 90476788

Frequently Asked Questions

What is the IUPAC name of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene (CID 139767907) is 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene is CCCOP(=O)(CC=C(C)C=CC1=C(C)CCCC1(C)C)OCCC.
What is the InChIKey of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene?
The InChIKey is RHUJIKLJUJLPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O3P/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/h11-13H,7-10,14-17H2,1-6H3.
What are the key properties of 2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene?
2-(5-dipropoxyphosphoryl-3-methylpenta-1,3-dienyl)-1,3,3-trimethylcyclohexene has a molecular weight of 368.50 g/mol, XLogP of 7.06, 10 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-dienyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 139767907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).