dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane

C42H85O8P — CID 174629799

IUPACdodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane
SMILESCCCCCCCCCCCCO.CCCCCCCCP(CCCCCCCC)CCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H51P.C12H26O.C6H8O7/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-24H2,1-3H3;13H,2-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIWPXKZKXRIIHQJ-UHFFFAOYSA-N
MW749.11 g/mol
LogP12.20
Rot. Bonds36

About dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane

dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane (PubChem CID 174629799) has the molecular formula C42H85O8P and a molecular weight of 749.11 g/mol. Its IUPAC name is dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane.

Molecular Properties

Compound Namedodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane
PubChem CID174629799
Molecular FormulaC42H85O8P
Molecular Weight749.11 g/mol
Exact Mass748.60
IUPAC Namedodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane
SMILESCCCCCCCCCCCCO.CCCCCCCCP(CCCCCCCC)CCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H51P.C12H26O.C6H8O7/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-24H2,1-3H3;13H,2-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIWPXKZKXRIIHQJ-UHFFFAOYSA-N
XLogP12.20
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.11
LogP ≤ 512.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
CID 173362229
carbonic acid;trioctylphosphane
CID 174362126
N,N-dimethylhexadecan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 88686314
butanedioic acid;octadecan-1-ol
CID 174509049
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane?
The IUPAC name of dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane (CID 174629799) is dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane.
What is the SMILES notation for dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane?
The canonical SMILES for dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane is CCCCCCCCCCCCO.CCCCCCCCP(CCCCCCCC)CCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane?
The InChIKey is IWPXKZKXRIIHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51P.C12H26O.C6H8O7/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-24H2,1-3H3;13H,2-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane?
dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane has a molecular weight of 749.11 g/mol, XLogP of 12.20, 36 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane is sourced from PubChem (CID 174629799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).