[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane

C15H31O4P — CID 129364277

IUPAC[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane
SMILESCCOC(C)(OCC)[P@](=O)(CC1CCCCC1)OCC
InChIInChI=1S/C15H31O4P/c1-5-17-15(4,18-6-2)20(16,19-7-3)13-14-11-9-8-10-12-14/h14H,5-13H2,1-4H3/t20-/m0/s1
InChIKeyIMWDKPYYQXBYOC-FQEVSTJZSA-N
MW306.38 g/mol
LogP4.63
Rot. Bonds9

About [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane

[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane (PubChem CID 129364277) has the molecular formula C15H31O4P and a molecular weight of 306.38 g/mol. Its IUPAC name is [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane.

Molecular Properties

Compound Name[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane
PubChem CID129364277
Molecular FormulaC15H31O4P
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane
SMILESCCOC(C)(OCC)[P@](=O)(CC1CCCCC1)OCC
InChIInChI=1S/C15H31O4P/c1-5-17-15(4,18-6-2)20(16,19-7-3)13-14-11-9-8-10-12-14/h14H,5-13H2,1-4H3/t20-/m0/s1
InChIKeyIMWDKPYYQXBYOC-FQEVSTJZSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[1,1-diethoxyethyl(ethoxy)phosphoryl]-2-methylpropane
CID 10468119
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
2,2,2-triethoxyethylcyclohexane
CID 21433417
1,1-diethoxyethyl(ethoxy)phosphinic acid
CID 150387387
cyclopentylmethyl-[(2-methylpropan-2-yl)oxymethyl]phosphinic acid
CID 130318479
1-(diethoxyphosphorylmethyl)-4-methylcyclohexane
CID 22976302
(2S)-1-amino-3-[cyclohexylmethyl(ethoxy)phosphoryl]propan-2-ol
CID 10061302
cyclohexyl ethyl methyl phosphate
CID 66729683
[ethoxy(ethyl)phosphoryl]cyclohexane
CID 66729675
2-[butyl(dodecoxy)phosphoryl]oxyethylcyclohexane
CID 91716669
[fluoro(propyl)phosphoryl]oxymethylcyclohexane
CID 581368
1-cyclopentyl-3-ethoxy-3-ethylpentan-2-one
CID 116747218

Frequently Asked Questions

What is the IUPAC name of [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane?
The IUPAC name of [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane (CID 129364277) is [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane.
What is the SMILES notation for [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane?
The canonical SMILES for [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane is CCOC(C)(OCC)[P@](=O)(CC1CCCCC1)OCC.
What is the InChIKey of [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane?
The InChIKey is IMWDKPYYQXBYOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C15H31O4P/c1-5-17-15(4,18-6-2)20(16,19-7-3)13-14-11-9-8-10-12-14/h14H,5-13H2,1-4H3/t20-/m0/s1.
What are the key properties of [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane?
[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane has a molecular weight of 306.38 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane is sourced from PubChem (CID 129364277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).