1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene

C12H23O4P — CID 71349048

IUPAC1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene
SMILESCCOP(=O)(CC1=CC(OC)CCC1)OCC
InChIInChI=1S/C12H23O4P/c1-4-15-17(13,16-5-2)10-11-7-6-8-12(9-11)14-3/h9,12H,4-8,10H2,1-3H3
InChIKeyCGIBDACFSOVPGW-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.38
Rot. Bonds7

About 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene

1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene (PubChem CID 71349048) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene
PubChem CID71349048
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene
SMILESCCOP(=O)(CC1=CC(OC)CCC1)OCC
InChIInChI=1S/C12H23O4P/c1-4-15-17(13,16-5-2)10-11-7-6-8-12(9-11)14-3/h9,12H,4-8,10H2,1-3H3
InChIKeyCGIBDACFSOVPGW-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene (CID 71349048) is 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene is CCOP(=O)(CC1=CC(OC)CCC1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene?
The InChIKey is CGIBDACFSOVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-4-15-17(13,16-5-2)10-11-7-6-8-12(9-11)14-3/h9,12H,4-8,10H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene?
1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene has a molecular weight of 262.29 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-3-methoxycyclohexene is sourced from PubChem (CID 71349048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).