35-phosphonooxypentatriacontanoic acid

C35H71O6P — CID 87686848

IUPAC35-phosphonooxypentatriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C35H71O6P/c36-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-42(38,39)40/h1-34H2,(H,36,37)(H2,38,39,40)
InChIKeyWUOYOEOSRIKJCV-UHFFFAOYSA-N
MW618.92 g/mol
LogP12.05
Rot. Bonds36

About 35-phosphonooxypentatriacontanoic acid

35-phosphonooxypentatriacontanoic acid (PubChem CID 87686848) has the molecular formula C35H71O6P and a molecular weight of 618.92 g/mol. Its IUPAC name is 35-phosphonooxypentatriacontanoic acid.

Molecular Properties

Compound Name35-phosphonooxypentatriacontanoic acid
PubChem CID87686848
Molecular FormulaC35H71O6P
Molecular Weight618.92 g/mol
Exact Mass618.50
IUPAC Name35-phosphonooxypentatriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C35H71O6P/c36-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-42(38,39)40/h1-34H2,(H,36,37)(H2,38,39,40)
InChIKeyWUOYOEOSRIKJCV-UHFFFAOYSA-N
XLogP12.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 512.05
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

24-phosphonooxytetracosanoic acid
CID 87680802
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
5-[hydroxy(methyl)phosphoryl]oxypentanoic acid
CID 139636947
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
CID 157438661
hexadecyl dihydrogen phosphate;2-(2-hydroxyethylamino)ethanol;octadecanoic acid
CID 88516140
[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate
CID 87682987
[23-(hydroxyamino)-23-oxotricosyl] dihydrogen phosphate
CID 87682580
[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate
CID 87683294
[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
CID 87681307
[15-(hydroxyamino)-15-oxopentadecyl] dihydrogen phosphate
CID 87685795
octadecanoic acid;trioctyl phosphate
CID 87588558

Frequently Asked Questions

What is the IUPAC name of 35-phosphonooxypentatriacontanoic acid?
The IUPAC name of 35-phosphonooxypentatriacontanoic acid (CID 87686848) is 35-phosphonooxypentatriacontanoic acid.
What is the SMILES notation for 35-phosphonooxypentatriacontanoic acid?
The canonical SMILES for 35-phosphonooxypentatriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 35-phosphonooxypentatriacontanoic acid?
The InChIKey is WUOYOEOSRIKJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71O6P/c36-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-42(38,39)40/h1-34H2,(H,36,37)(H2,38,39,40).
What are the key properties of 35-phosphonooxypentatriacontanoic acid?
35-phosphonooxypentatriacontanoic acid has a molecular weight of 618.92 g/mol, XLogP of 12.05, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 35-phosphonooxypentatriacontanoic acid is sourced from PubChem (CID 87686848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).