(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate

C10H22O7P2 — CID 54119875

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
SMILESCC1CCC(C(C)C)C(OP(=O)(O)OP(=O)(O)O)C1
InChIInChI=1S/C10H22O7P2/c1-7(2)9-5-4-8(3)6-10(9)16-19(14,15)17-18(11,12)13/h7-10H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)
InChIKeyNMXCFCSIWWMBKC-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.67
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate

(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate (PubChem CID 54119875) has the molecular formula C10H22O7P2 and a molecular weight of 316.23 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
PubChem CID54119875
Molecular FormulaC10H22O7P2
Molecular Weight316.23 g/mol
Exact Mass316.08
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
SMILESCC1CCC(C(C)C)C(OP(=O)(O)OP(=O)(O)O)C1
InChIInChI=1S/C10H22O7P2/c1-7(2)9-5-4-8(3)6-10(9)16-19(14,15)17-18(11,12)13/h7-10H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)
InChIKeyNMXCFCSIWWMBKC-UHFFFAOYSA-N
XLogP2.67
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)ethyl (5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphate
CID 54281799
hydroxy-methoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene-λ5-phosphane
CID 102070240
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
CID 124721035
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
CID 11190116
[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
CID 11457094
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
CID 124667888
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate (CID 54119875) is (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate is CC1CCC(C(C)C)C(OP(=O)(O)OP(=O)(O)O)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate?
The InChIKey is NMXCFCSIWWMBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7P2/c1-7(2)9-5-4-8(3)6-10(9)16-19(14,15)17-18(11,12)13/h7-10H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate?
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate has a molecular weight of 316.23 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate is sourced from PubChem (CID 54119875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).