12-undecyltricosan-12-ylphosphane;hydrate

C34H73OP — CID 173445625

IUPAC12-undecyltricosan-12-ylphosphane;hydrate
SMILESCCCCCCCCCCCC(P)(CCCCCCCCCCC)CCCCCCCCCCC.O
InChIInChI=1S/C34H71P.H2O/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-33,35H2,1-3H3;1H2
InChIKeyPIZLXKGQJAAWDG-UHFFFAOYSA-N
MW528.93 g/mol
LogP12.54
Rot. Bonds30

About 12-undecyltricosan-12-ylphosphane;hydrate

12-undecyltricosan-12-ylphosphane;hydrate (PubChem CID 173445625) has the molecular formula C34H73OP and a molecular weight of 528.93 g/mol. Its IUPAC name is 12-undecyltricosan-12-ylphosphane;hydrate.

Molecular Properties

Compound Name12-undecyltricosan-12-ylphosphane;hydrate
PubChem CID173445625
Molecular FormulaC34H73OP
Molecular Weight528.93 g/mol
Exact Mass528.54
IUPAC Name12-undecyltricosan-12-ylphosphane;hydrate
SMILESCCCCCCCCCCCC(P)(CCCCCCCCCCC)CCCCCCCCCCC.O
InChIInChI=1S/C34H71P.H2O/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-33,35H2,1-3H3;1H2
InChIKeyPIZLXKGQJAAWDG-UHFFFAOYSA-N
XLogP12.54
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-undecyltricosan-12-ylphosphane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-undecyltricosan-12-ylphosphane
CID 21324491
7-butyltridecan-7-ylphosphane
CID 118892798
13-dodecylpentacosan-13-ylphosphane;hydroiodide
CID 173401812
7-hexyltridecan-7-ylphosphane;hydrobromide
CID 173158553
9-phosphanylheptacosan-9-ylphosphane
CID 174586813
5-butylnonan-5-ylphosphane;phosphane;hydroiodide
CID 174377690
2-pentyl-2-phosphanylpropane-1,3-diol
CID 87113603
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
heptane;hydrate
CID 57468513
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418

Frequently Asked Questions

What is the IUPAC name of 12-undecyltricosan-12-ylphosphane;hydrate?
The IUPAC name of 12-undecyltricosan-12-ylphosphane;hydrate (CID 173445625) is 12-undecyltricosan-12-ylphosphane;hydrate.
What is the SMILES notation for 12-undecyltricosan-12-ylphosphane;hydrate?
The canonical SMILES for 12-undecyltricosan-12-ylphosphane;hydrate is CCCCCCCCCCCC(P)(CCCCCCCCCCC)CCCCCCCCCCC.O.
What is the InChIKey of 12-undecyltricosan-12-ylphosphane;hydrate?
The InChIKey is PIZLXKGQJAAWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71P.H2O/c1-4-7-10-13-16-19-22-25-28-31-34(35,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3;/h4-33,35H2,1-3H3;1H2.
What are the key properties of 12-undecyltricosan-12-ylphosphane;hydrate?
12-undecyltricosan-12-ylphosphane;hydrate has a molecular weight of 528.93 g/mol, XLogP of 12.54, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-undecyltricosan-12-ylphosphane;hydrate is sourced from PubChem (CID 173445625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).