8-heptylpentacosan-8-ylphosphonic acid

C32H67O3P — CID 151553369

IUPAC8-heptylpentacosan-8-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCC)(CCCCCCC)P(=O)(O)O
InChIInChI=1S/C32H67O3P/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-28-31-32(36(33,34)35,29-26-23-11-8-5-2)30-27-24-12-9-6-3/h4-31H2,1-3H3,(H2,33,34,35)
InChIKeyQAYQOTMXGBDAOA-UHFFFAOYSA-N
MW530.86 g/mol
LogP11.89
Rot. Bonds29

About 8-heptylpentacosan-8-ylphosphonic acid

8-heptylpentacosan-8-ylphosphonic acid (PubChem CID 151553369) has the molecular formula C32H67O3P and a molecular weight of 530.86 g/mol. Its IUPAC name is 8-heptylpentacosan-8-ylphosphonic acid.

Molecular Properties

Compound Name8-heptylpentacosan-8-ylphosphonic acid
PubChem CID151553369
Molecular FormulaC32H67O3P
Molecular Weight530.86 g/mol
Exact Mass530.48
IUPAC Name8-heptylpentacosan-8-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCC)(CCCCCCC)P(=O)(O)O
InChIInChI=1S/C32H67O3P/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-28-31-32(36(33,34)35,29-26-23-11-8-5-2)30-27-24-12-9-6-3/h4-31H2,1-3H3,(H2,33,34,35)
InChIKeyQAYQOTMXGBDAOA-UHFFFAOYSA-N
XLogP11.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

3-ethyldecan-3-ylphosphonic acid
CID 20522343
3-ethylicosan-3-ylphosphonic acid
CID 146503819
5-propylnonan-5-ylphosphonic acid
CID 19438491
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
CID 157333830
dodecane;phosphoric acid
CID 88801558
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
1,1-difluorohexylphosphonic acid
CID 87256620
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339

Frequently Asked Questions

What is the IUPAC name of 8-heptylpentacosan-8-ylphosphonic acid?
The IUPAC name of 8-heptylpentacosan-8-ylphosphonic acid (CID 151553369) is 8-heptylpentacosan-8-ylphosphonic acid.
What is the SMILES notation for 8-heptylpentacosan-8-ylphosphonic acid?
The canonical SMILES for 8-heptylpentacosan-8-ylphosphonic acid is CCCCCCCCCCCCCCCCCC(CCCCCCC)(CCCCCCC)P(=O)(O)O.
What is the InChIKey of 8-heptylpentacosan-8-ylphosphonic acid?
The InChIKey is QAYQOTMXGBDAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67O3P/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-28-31-32(36(33,34)35,29-26-23-11-8-5-2)30-27-24-12-9-6-3/h4-31H2,1-3H3,(H2,33,34,35).
What are the key properties of 8-heptylpentacosan-8-ylphosphonic acid?
8-heptylpentacosan-8-ylphosphonic acid has a molecular weight of 530.86 g/mol, XLogP of 11.89, 29 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptylpentacosan-8-ylphosphonic acid is sourced from PubChem (CID 151553369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).