1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene

C16H31O3P — CID 134877807

IUPAC1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene
SMILESCCCCCC1=C(CP(=O)(OCC)OCC)CCCC1
InChIInChI=1S/C16H31O3P/c1-4-7-8-11-15-12-9-10-13-16(15)14-20(17,18-5-2)19-6-3/h4-14H2,1-3H3
InChIKeyXCVTVDWTWSLEIQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.70
Rot. Bonds10

About 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene

1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene (PubChem CID 134877807) has the molecular formula C16H31O3P and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene
PubChem CID134877807
Molecular FormulaC16H31O3P
Molecular Weight302.40 g/mol
Exact Mass302.20
IUPAC Name1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene
SMILESCCCCCC1=C(CP(=O)(OCC)OCC)CCCC1
InChIInChI=1S/C16H31O3P/c1-4-7-8-11-15-12-9-10-13-16(15)14-20(17,18-5-2)19-6-3/h4-14H2,1-3H3
InChIKeyXCVTVDWTWSLEIQ-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(diethoxyphosphoryl)-1,2-dimethylcyclohexene
CID 11143434
1-(Diethoxyphosphorylmethyl)cyclohexene
CID 11096460
1-(Diethoxyphosphorylmethyl)-2-methylcyclohexene
CID 134894958
(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
CID 134894980
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-2-ene
CID 134894993
(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
CID 134929354
1-[Bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
CID 134929435
(Z)-2-dibutoxyphosphoryl-3-methylundec-2-ene
CID 134934470
9-(1-Dibutoxyphosphorylethylidene)heptadecane
CID 134934471
1-[(Z)-1-diethoxyphosphorylhex-1-en-2-yl]cyclohexene
CID 134934924
1-[Bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene
CID 134937514
1-[(Z)-1-diethoxyphosphorylbut-1-en-2-yl]cyclohexene
CID 134996636

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene (CID 134877807) is 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene is CCCCCC1=C(CP(=O)(OCC)OCC)CCCC1.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene?
The InChIKey is XCVTVDWTWSLEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O3P/c1-4-7-8-11-15-12-9-10-13-16(15)14-20(17,18-5-2)19-6-3/h4-14H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene?
1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene has a molecular weight of 302.40 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-2-pentylcyclohexene is sourced from PubChem (CID 134877807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).