diethyl (2-methylcyclohexen-1-yl) phosphate

C11H21O4P — CID 14915288

IUPACdiethyl (2-methylcyclohexen-1-yl) phosphate
SMILESCCOP(=O)(OCC)OC1=C(C)CCCC1
InChIInChI=1S/C11H21O4P/c1-4-13-16(12,14-5-2)15-11-9-7-6-8-10(11)3/h4-9H2,1-3H3
InChIKeyBQCKQUIGXIZJCS-UHFFFAOYSA-N
MW248.26 g/mol
LogP4.03
Rot. Bonds6

About diethyl (2-methylcyclohexen-1-yl) phosphate

diethyl (2-methylcyclohexen-1-yl) phosphate (PubChem CID 14915288) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is diethyl (2-methylcyclohexen-1-yl) phosphate.

Molecular Properties

Compound Namediethyl (2-methylcyclohexen-1-yl) phosphate
PubChem CID14915288
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Namediethyl (2-methylcyclohexen-1-yl) phosphate
SMILESCCOP(=O)(OCC)OC1=C(C)CCCC1
InChIInChI=1S/C11H21O4P/c1-4-13-16(12,14-5-2)15-11-9-7-6-8-10(11)3/h4-9H2,1-3H3
InChIKeyBQCKQUIGXIZJCS-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2-methylcyclohexen-1-yl) phosphate?
The IUPAC name of diethyl (2-methylcyclohexen-1-yl) phosphate (CID 14915288) is diethyl (2-methylcyclohexen-1-yl) phosphate.
What is the SMILES notation for diethyl (2-methylcyclohexen-1-yl) phosphate?
The canonical SMILES for diethyl (2-methylcyclohexen-1-yl) phosphate is CCOP(=O)(OCC)OC1=C(C)CCCC1.
What is the InChIKey of diethyl (2-methylcyclohexen-1-yl) phosphate?
The InChIKey is BQCKQUIGXIZJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-4-13-16(12,14-5-2)15-11-9-7-6-8-10(11)3/h4-9H2,1-3H3.
What are the key properties of diethyl (2-methylcyclohexen-1-yl) phosphate?
diethyl (2-methylcyclohexen-1-yl) phosphate has a molecular weight of 248.26 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2-methylcyclohexen-1-yl) phosphate is sourced from PubChem (CID 14915288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).