4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol

C28H60ClO3P — CID 139983344

IUPAC4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol
SMILESCCCCCCCCCCCCCCCCP(Cl)(CCCCO)(CCCCO)CCCCO
InChIInChI=1S/C28H60ClO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-33(29,26-19-15-22-30,27-20-16-23-31)28-21-17-24-32/h30-32H,2-28H2,1H3
InChIKeyICAIEBIQXDISPV-UHFFFAOYSA-N
MW511.21 g/mol
LogP8.49
Rot. Bonds27

About 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol

4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol (PubChem CID 139983344) has the molecular formula C28H60ClO3P and a molecular weight of 511.21 g/mol. Its IUPAC name is 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol.

Molecular Properties

Compound Name4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol
PubChem CID139983344
Molecular FormulaC28H60ClO3P
Molecular Weight511.21 g/mol
Exact Mass510.40
IUPAC Name4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol
SMILESCCCCCCCCCCCCCCCCP(Cl)(CCCCO)(CCCCO)CCCCO
InChIInChI=1S/C28H60ClO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-33(29,26-19-15-22-30,27-20-16-23-31)28-21-17-24-32/h30-32H,2-28H2,1H3
InChIKeyICAIEBIQXDISPV-UHFFFAOYSA-N
XLogP8.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.21
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[tributyl(chloro)-λ5-phosphanyl]octan-1-ol
CID 141241231
chloro(tetrahexadecyl)-λ5-phosphane
CID 139758998
chloro-trihexyl-octadecyl-λ5-phosphane
CID 140528098
chloro-dioctadecyl-di(tetradecyl)-λ5-phosphane
CID 139758996
dibutyl-chloro-dihexadecyl-λ5-phosphane
CID 140527563
undecan-1-ol
CID 122455065
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptatriacontan-1-ol
CID 537071
heptan-1-ol;nonan-1-ol
CID 160785033
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol?
The IUPAC name of 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol (CID 139983344) is 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol.
What is the SMILES notation for 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol?
The canonical SMILES for 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol is CCCCCCCCCCCCCCCCP(Cl)(CCCCO)(CCCCO)CCCCO.
What is the InChIKey of 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol?
The InChIKey is ICAIEBIQXDISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60ClO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-33(29,26-19-15-22-30,27-20-16-23-31)28-21-17-24-32/h30-32H,2-28H2,1H3.
What are the key properties of 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol?
4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol has a molecular weight of 511.21 g/mol, XLogP of 8.49, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-hexadecyl-bis(4-hydroxybutyl)-λ5-phosphanyl]butan-1-ol is sourced from PubChem (CID 139983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).