(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate

C40H83O4P — CID 18366357

IUPAC(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
SMILESCCCCCCCCCC(CCCCCCC)CC(CCC)(CC(CCCCCCC)CCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C40H83O4P/c1-6-11-15-19-21-25-29-33-38(31-27-23-17-13-8-3)36-40(35-10-5,44-45(41,42)43)37-39(32-28-24-18-14-9-4)34-30-26-22-20-16-12-7-2/h38-39H,6-37H2,1-5H3,(H2,41,42,43)
InChIKeyQOFPRYXPAPWCGL-UHFFFAOYSA-N
MW659.07 g/mol
LogP14.65
Rot. Bonds36

About (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate

(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate (PubChem CID 18366357) has the molecular formula C40H83O4P and a molecular weight of 659.07 g/mol. Its IUPAC name is (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
PubChem CID18366357
Molecular FormulaC40H83O4P
Molecular Weight659.07 g/mol
Exact Mass658.60
IUPAC Name(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
SMILESCCCCCCCCCC(CCCCCCC)CC(CCC)(CC(CCCCCCC)CCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C40H83O4P/c1-6-11-15-19-21-25-29-33-38(31-27-23-17-13-8-3)36-40(35-10-5,44-45(41,42)43)37-39(32-28-24-18-14-9-4)34-30-26-22-20-16-12-7-2/h38-39H,6-37H2,1-5H3,(H2,41,42,43)
InChIKeyQOFPRYXPAPWCGL-UHFFFAOYSA-N
XLogP14.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.07
LogP ≤ 514.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
(6-ethyl-5-propylundecan-5-yl) dihydrogen phosphate
CID 87344342
[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate
CID 174504165
2-aminoethyl [5-ethyl-7-(2-ethylhexyl)octadecan-7-yl] hydrogen phosphate;ethane-1,2-diol
CID 174396852
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
9-octadecylheptacosane-7,7-diol
CID 162176608
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950

Frequently Asked Questions

What is the IUPAC name of (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate?
The IUPAC name of (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate (CID 18366357) is (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate.
What is the SMILES notation for (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate?
The canonical SMILES for (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate is CCCCCCCCCC(CCCCCCC)CC(CCC)(CC(CCCCCCC)CCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate?
The InChIKey is QOFPRYXPAPWCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83O4P/c1-6-11-15-19-21-25-29-33-38(31-27-23-17-13-8-3)36-40(35-10-5,44-45(41,42)43)37-39(32-28-24-18-14-9-4)34-30-26-22-20-16-12-7-2/h38-39H,6-37H2,1-5H3,(H2,41,42,43).
What are the key properties of (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate?
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate has a molecular weight of 659.07 g/mol, XLogP of 14.65, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate is sourced from PubChem (CID 18366357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).