2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid

C12H21O6P — CID 18403208

IUPAC2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21O6P/c13-11(14)7-6-9(12(15)16)8-19(17,18)10-4-2-1-3-5-10/h9-10H,1-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUNHSYVCKZOSDNN-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.16
Rot. Bonds7

About 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid

2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 18403208) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid
PubChem CID18403208
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21O6P/c13-11(14)7-6-9(12(15)16)8-19(17,18)10-4-2-1-3-5-10/h9-10H,1-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUNHSYVCKZOSDNN-UHFFFAOYSA-N
XLogP2.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid (CID 18403208) is 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is UNHSYVCKZOSDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c13-11(14)7-6-9(12(15)16)8-19(17,18)10-4-2-1-3-5-10/h9-10H,1-8H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 292.27 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(hydroxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 18403208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).