33-phosphonotritriacontanoic acid

C33H67O5P — CID 87686825

IUPAC33-phosphonotritriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C33H67O5P/c34-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(36,37)38/h1-32H2,(H,34,35)(H2,36,37,38)
InChIKeyJTSDNAPESWGFSU-UHFFFAOYSA-N
MW574.87 g/mol
LogP11.34
Rot. Bonds33

About 33-phosphonotritriacontanoic acid

33-phosphonotritriacontanoic acid (PubChem CID 87686825) has the molecular formula C33H67O5P and a molecular weight of 574.87 g/mol. Its IUPAC name is 33-phosphonotritriacontanoic acid.

Molecular Properties

Compound Name33-phosphonotritriacontanoic acid
PubChem CID87686825
Molecular FormulaC33H67O5P
Molecular Weight574.87 g/mol
Exact Mass574.47
IUPAC Name33-phosphonotritriacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C33H67O5P/c34-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(36,37)38/h1-32H2,(H,34,35)(H2,36,37,38)
InChIKeyJTSDNAPESWGFSU-UHFFFAOYSA-N
XLogP11.34
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 511.34
H-Bond Donors ≤ 53
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

17-phosphonoheptadecanoic acid
CID 87457522
10-phosphonodecanoic acid
CID 87400342
5-phosphonopentylphosphonic acid
CID 2773804
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 33-phosphonotritriacontanoic acid?
The IUPAC name of 33-phosphonotritriacontanoic acid (CID 87686825) is 33-phosphonotritriacontanoic acid.
What is the SMILES notation for 33-phosphonotritriacontanoic acid?
The canonical SMILES for 33-phosphonotritriacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 33-phosphonotritriacontanoic acid?
The InChIKey is JTSDNAPESWGFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67O5P/c34-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(36,37)38/h1-32H2,(H,34,35)(H2,36,37,38).
What are the key properties of 33-phosphonotritriacontanoic acid?
33-phosphonotritriacontanoic acid has a molecular weight of 574.87 g/mol, XLogP of 11.34, 33 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 33-phosphonotritriacontanoic acid is sourced from PubChem (CID 87686825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).