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

C13H23O6P — CID 18472725

IUPAC2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23O6P/c14-12(15)7-6-11(13(16)17)9-20(18,19)8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyUAPXYLZVIGLACQ-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.40
Rot. Bonds8

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

2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 18472725) has the molecular formula C13H23O6P and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
PubChem CID18472725
Molecular FormulaC13H23O6P
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23O6P/c14-12(15)7-6-11(13(16)17)9-20(18,19)8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyUAPXYLZVIGLACQ-UHFFFAOYSA-N
XLogP2.40
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.40
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-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid (CID 18472725) is 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is UAPXYLZVIGLACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O6P/c14-12(15)7-6-11(13(16)17)9-20(18,19)8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 306.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 18472725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).