[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate

C16H31O4P — CID 67295920

IUPAC[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate
SMILESCCC1(OP(=O)(O)O)CCCCC1C1(C)CCCCC1C
InChIInChI=1S/C16H31O4P/c1-4-16(20-21(17,18)19)12-8-6-10-14(16)15(3)11-7-5-9-13(15)2/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyVQMFTTRHJGUOCK-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.65
Rot. Bonds4

About [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate

[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate (PubChem CID 67295920) has the molecular formula C16H31O4P and a molecular weight of 318.39 g/mol. Its IUPAC name is [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate
PubChem CID67295920
Molecular FormulaC16H31O4P
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Name[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate
SMILESCCC1(OP(=O)(O)O)CCCCC1C1(C)CCCCC1C
InChIInChI=1S/C16H31O4P/c1-4-16(20-21(17,18)19)12-8-6-10-14(16)15(3)11-7-5-9-13(15)2/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyVQMFTTRHJGUOCK-UHFFFAOYSA-N
XLogP4.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
bis(1,2-diethylcyclohexyl) hydrogen phosphate
CID 67296328
methanol;1,1,2-trimethylcyclohexane
CID 70292509
1-cyclohexyl-1,2-dimethylcyclohexane;1,1-diaminourea;methane
CID 174842963
(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
CID 139774978
1,1,2-trimethylcycloundecane
CID 544748
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate
CID 87625055
1-(2-butoxyethyl)-2-methylcyclohexan-1-amine
CID 115001863
N,1-diethyl-2-methylcycloheptane-1-carboxamide
CID 20549202
1-(1-ethoxy-2-methylcyclohexyl)-N-methylmethanamine
CID 165490208
5-ethyl-5-methylcyclononane-1-sulfonic acid
CID 91542049

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate?
The IUPAC name of [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate (CID 67295920) is [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate?
The canonical SMILES for [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate is CCC1(OP(=O)(O)O)CCCCC1C1(C)CCCCC1C.
What is the InChIKey of [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate?
The InChIKey is VQMFTTRHJGUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O4P/c1-4-16(20-21(17,18)19)12-8-6-10-14(16)15(3)11-7-5-9-13(15)2/h13-14H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate?
[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate has a molecular weight of 318.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 67295920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).