3-decoxycarbonyltridecan-3-ylphosphonic acid

C24H49O5P — CID 87328461

IUPAC3-decoxycarbonyltridecan-3-ylphosphonic acid
SMILESCCCCCCCCCCOC(=O)C(CC)(CCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C24H49O5P/c1-4-7-9-11-13-15-17-19-21-24(6-3,30(26,27)28)23(25)29-22-20-18-16-14-12-10-8-5-2/h4-22H2,1-3H3,(H2,26,27,28)
InChIKeyMAVHKCZQDNUJJE-UHFFFAOYSA-N
MW448.63 g/mol
LogP7.53
Rot. Bonds21

About 3-decoxycarbonyltridecan-3-ylphosphonic acid

3-decoxycarbonyltridecan-3-ylphosphonic acid (PubChem CID 87328461) has the molecular formula C24H49O5P and a molecular weight of 448.63 g/mol. Its IUPAC name is 3-decoxycarbonyltridecan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-decoxycarbonyltridecan-3-ylphosphonic acid
PubChem CID87328461
Molecular FormulaC24H49O5P
Molecular Weight448.63 g/mol
Exact Mass448.33
IUPAC Name3-decoxycarbonyltridecan-3-ylphosphonic acid
SMILESCCCCCCCCCCOC(=O)C(CC)(CCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C24H49O5P/c1-4-7-9-11-13-15-17-19-21-24(6-3,30(26,27)28)23(25)29-22-20-18-16-14-12-10-8-5-2/h4-22H2,1-3H3,(H2,26,27,28)
InChIKeyMAVHKCZQDNUJJE-UHFFFAOYSA-N
XLogP7.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 57.53
H-Bond Donors ≤ 52
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

7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
2-ethyl-2-phosphonododecanoic acid
CID 88504451
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
(2-decoxycarbonyl-2-ethylbutyl)phosphonic acid
CID 87375478
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362

Frequently Asked Questions

What is the IUPAC name of 3-decoxycarbonyltridecan-3-ylphosphonic acid?
The IUPAC name of 3-decoxycarbonyltridecan-3-ylphosphonic acid (CID 87328461) is 3-decoxycarbonyltridecan-3-ylphosphonic acid.
What is the SMILES notation for 3-decoxycarbonyltridecan-3-ylphosphonic acid?
The canonical SMILES for 3-decoxycarbonyltridecan-3-ylphosphonic acid is CCCCCCCCCCOC(=O)C(CC)(CCCCCCCCCC)P(=O)(O)O.
What is the InChIKey of 3-decoxycarbonyltridecan-3-ylphosphonic acid?
The InChIKey is MAVHKCZQDNUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49O5P/c1-4-7-9-11-13-15-17-19-21-24(6-3,30(26,27)28)23(25)29-22-20-18-16-14-12-10-8-5-2/h4-22H2,1-3H3,(H2,26,27,28).
What are the key properties of 3-decoxycarbonyltridecan-3-ylphosphonic acid?
3-decoxycarbonyltridecan-3-ylphosphonic acid has a molecular weight of 448.63 g/mol, XLogP of 7.53, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxycarbonyltridecan-3-ylphosphonic acid is sourced from PubChem (CID 87328461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).