1-(diethoxyphosphorylmethyl)-2-methylcyclohexene

C12H23O3P — CID 134894958

IUPAC1-(diethoxyphosphorylmethyl)-2-methylcyclohexene
SMILESCCOP(=O)(CC1=C(C)CCCC1)OCC
InChIInChI=1S/C12H23O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h4-10H2,1-3H3
InChIKeyWFRVFJGGTOJWPG-UHFFFAOYSA-N
MW246.29 g/mol
LogP4.14
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene

1-(diethoxyphosphorylmethyl)-2-methylcyclohexene (PubChem CID 134894958) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-2-methylcyclohexene
PubChem CID134894958
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name1-(diethoxyphosphorylmethyl)-2-methylcyclohexene
SMILESCCOP(=O)(CC1=C(C)CCCC1)OCC
InChIInChI=1S/C12H23O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h4-10H2,1-3H3
InChIKeyWFRVFJGGTOJWPG-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
5-(Diethoxyphosphorylmethylidene)nonane
CID 10660090
(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
CID 10849072
1-(Diethoxyphosphorylmethyl)cyclohexene
CID 11096460
Bis(2-chloroethyl) (3,4-dimethylcyclohex-3-en-1-yl)phosphonate
CID 16751636
1-[Bis(diethoxyphosphoryl)methyl]cyclohexene
CID 85686325
1-(Diethoxyphosphorylmethyl)-2-pentylcyclohexene
CID 134877807
(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
CID 134894980
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-2-ene
CID 134894993
(E)-1-diethoxyphosphoryl-2-methyloct-2-ene
CID 134895038
(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
CID 134929354
1-[Bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
CID 134929435

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene (CID 134894958) is 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene is CCOP(=O)(CC1=C(C)CCCC1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene?
The InChIKey is WFRVFJGGTOJWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h4-10H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene?
1-(diethoxyphosphorylmethyl)-2-methylcyclohexene has a molecular weight of 246.29 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-2-methylcyclohexene is sourced from PubChem (CID 134894958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).