[4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol

C24H45O6P3 — CID 101128189

IUPAC[4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol
SMILESOCP(CO)CCCCc1cc(CCCCP(CO)CO)cc(CCCCP(CO)CO)c1
InChIInChI=1S/C24H45O6P3/c25-16-31(17-26)10-4-1-7-22-13-23(8-2-5-11-32(18-27)19-28)15-24(14-22)9-3-6-12-33(20-29)21-30/h13-15,25-30H,1-12,16-21H2
InChIKeyIUSHLDJLPFVGNW-UHFFFAOYSA-N
MW522.54 g/mol
LogP3.80
Rot. Bonds21

About [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol

[4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol (PubChem CID 101128189) has the molecular formula C24H45O6P3 and a molecular weight of 522.54 g/mol. Its IUPAC name is [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol.

Molecular Properties

Compound Name[4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol
PubChem CID101128189
Molecular FormulaC24H45O6P3
Molecular Weight522.54 g/mol
Exact Mass522.24
IUPAC Name[4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol
SMILESOCP(CO)CCCCc1cc(CCCCP(CO)CO)cc(CCCCP(CO)CO)c1
InChIInChI=1S/C24H45O6P3/c25-16-31(17-26)10-4-1-7-22-13-23(8-2-5-11-32(18-27)19-28)15-24(14-22)9-3-6-12-33(20-29)21-30/h13-15,25-30H,1-12,16-21H2
InChIKeyIUSHLDJLPFVGNW-UHFFFAOYSA-N
XLogP3.80
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol?
The IUPAC name of [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol (CID 101128189) is [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol.
What is the SMILES notation for [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol?
The canonical SMILES for [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol is OCP(CO)CCCCc1cc(CCCCP(CO)CO)cc(CCCCP(CO)CO)c1.
What is the InChIKey of [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol?
The InChIKey is IUSHLDJLPFVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45O6P3/c25-16-31(17-26)10-4-1-7-22-13-23(8-2-5-11-32(18-27)19-28)15-24(14-22)9-3-6-12-33(20-29)21-30/h13-15,25-30H,1-12,16-21H2.
What are the key properties of [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol?
[4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol has a molecular weight of 522.54 g/mol, XLogP of 3.80, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[4-[bis(hydroxymethyl)phosphanyl]butyl]phenyl]butyl-(hydroxymethyl)phosphanyl]methanol is sourced from PubChem (CID 101128189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).