(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate

C13H27O4P — CID 20603386

IUPAC(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
SMILESCCC(C)COP(=O)(O)OC1CCC(C)(C)CC1
InChIInChI=1S/C13H27O4P/c1-5-11(2)10-16-18(14,15)17-12-6-8-13(3,4)9-7-12/h11-12H,5-10H2,1-4H3,(H,14,15)
InChIKeyYCTQSWYKNKWDSW-UHFFFAOYSA-N
MW278.33 g/mol
LogP4.13
Rot. Bonds6

About (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate

(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate (PubChem CID 20603386) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
PubChem CID20603386
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
SMILESCCC(C)COP(=O)(O)OC1CCC(C)(C)CC1
InChIInChI=1S/C13H27O4P/c1-5-11(2)10-16-18(14,15)17-12-6-8-13(3,4)9-7-12/h11-12H,5-10H2,1-4H3,(H,14,15)
InChIKeyYCTQSWYKNKWDSW-UHFFFAOYSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 91312756
CID 91312756
fluoro(2-methylbutoxy)phosphinic acid
CID 175014700
2-hydroxybutyl 2-methylbutyl hydrogen phosphate
CID 59770810
[3-methyl-2-(methylamino)butyl] (4-phosphonooxycyclohexyl) hydrogen phosphate
CID 174192776
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
2-methyl-1-[methyl(2-methylbutoxy)phosphoryl]oxybutane
CID 170850967
(2S)-1-dimethylphosphoryloxy-2-methylbutane
CID 59885980
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
cyclohexyl nonyl hydrogen phosphate
CID 163645473
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate (CID 20603386) is (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate is CCC(C)COP(=O)(O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate?
The InChIKey is YCTQSWYKNKWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O4P/c1-5-11(2)10-16-18(14,15)17-12-6-8-13(3,4)9-7-12/h11-12H,5-10H2,1-4H3,(H,14,15).
What are the key properties of (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate?
(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate has a molecular weight of 278.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate is sourced from PubChem (CID 20603386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).