(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate

C36H75O6P — CID 151947676

IUPAC(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC(C)(CCCCCCCCCCCCCCCC)C(CO)OP(=O)(O)O
InChIInChI=1S/C36H75O6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(3,35(34-37)42-43(38,39)40)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35,37H,4-34H2,1-3H3,(H2,38,39,40)
InChIKeyTVZDPDKZWVIQPD-UHFFFAOYSA-N
MW634.96 g/mol
LogP11.58
Rot. Bonds35

About (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate

(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate (PubChem CID 151947676) has the molecular formula C36H75O6P and a molecular weight of 634.96 g/mol. Its IUPAC name is (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate
PubChem CID151947676
Molecular FormulaC36H75O6P
Molecular Weight634.96 g/mol
Exact Mass634.53
IUPAC Name(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC(C)(CCCCCCCCCCCCCCCC)C(CO)OP(=O)(O)O
InChIInChI=1S/C36H75O6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(3,35(34-37)42-43(38,39)40)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35,37H,4-34H2,1-3H3,(H2,38,39,40)
InChIKeyTVZDPDKZWVIQPD-UHFFFAOYSA-N
XLogP11.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.96
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
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(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
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1,1-di(undecoxy)propyl dihydrogen phosphate
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ethanol;hexadecyl dihydrogen phosphate
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9-heptoxy-9-methylhenicosane
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Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate?
The IUPAC name of (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate (CID 151947676) is (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate?
The canonical SMILES for (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate is CCCCCCCCCCCCCCCCOC(C)(CCCCCCCCCCCCCCCC)C(CO)OP(=O)(O)O.
What is the InChIKey of (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate?
The InChIKey is TVZDPDKZWVIQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75O6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(3,35(34-37)42-43(38,39)40)41-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35,37H,4-34H2,1-3H3,(H2,38,39,40).
What are the key properties of (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate?
(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate has a molecular weight of 634.96 g/mol, XLogP of 11.58, 35 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 151947676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).