1-(diethoxyphosphorylmethyl)-4-methylcyclohexane

C12H25O3P — CID 22976302

IUPAC1-(diethoxyphosphorylmethyl)-4-methylcyclohexane
SMILESCCOP(=O)(CC1CCC(C)CC1)OCC
InChIInChI=1S/C12H25O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h11-12H,4-10H2,1-3H3
InChIKeyQNPUUGFZPHSUSS-UHFFFAOYSA-N
MW248.30 g/mol
LogP4.08
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane

1-(diethoxyphosphorylmethyl)-4-methylcyclohexane (PubChem CID 22976302) has the molecular formula C12H25O3P and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-methylcyclohexane
PubChem CID22976302
Molecular FormulaC12H25O3P
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name1-(diethoxyphosphorylmethyl)-4-methylcyclohexane
SMILESCCOP(=O)(CC1CCC(C)CC1)OCC
InChIInChI=1S/C12H25O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h11-12H,4-10H2,1-3H3
InChIKeyQNPUUGFZPHSUSS-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[ethoxy(ethyl)phosphoryl]oxymethylcyclopropane
CID 87083673
(2S,5S)-2,5-bis(diethoxyphosphorylmethyl)oxolane
CID 145422347
2-diethoxyphosphorylethoxymethylcyclopentane
CID 174164242
ethyl (2S,4R)-4-(diethoxyphosphorylmethyl)piperidine-2-carboxylate
CID 54250756
4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
CID 141058059
ethane;1-ethoxy-4-methylcyclohexane
CID 145107105
4-(dimethoxyphosphorylmethyl)cyclohexan-1-ol
CID 155378638
2-diethoxyphosphoryl-4-methyl-1-propan-2-ylcyclohexane
CID 10778844
[1,1-diethoxyethyl(ethoxy)phosphoryl]methylcyclohexane
CID 129364277
2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile
CID 54096254
methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 19009207
1-methyl-4-[(4-propoxycyclohexyl)oxymethyl]cyclohexane
CID 137428589

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane (CID 22976302) is 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane is CCOP(=O)(CC1CCC(C)CC1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane?
The InChIKey is QNPUUGFZPHSUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane?
1-(diethoxyphosphorylmethyl)-4-methylcyclohexane has a molecular weight of 248.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-methylcyclohexane is sourced from PubChem (CID 22976302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).