7-ethoxycarbonyltridecan-7-ylphosphonic acid

C16H33O5P — CID 87376243

IUPAC7-ethoxycarbonyltridecan-7-ylphosphonic acid
SMILESCCCCCCC(CCCCCC)(C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C16H33O5P/c1-4-7-9-11-13-16(22(18,19)20,15(17)21-6-3)14-12-10-8-5-2/h4-14H2,1-3H3,(H2,18,19,20)
InChIKeyCMGOBNXPZXUXQO-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.41
Rot. Bonds13

About 7-ethoxycarbonyltridecan-7-ylphosphonic acid

7-ethoxycarbonyltridecan-7-ylphosphonic acid (PubChem CID 87376243) has the molecular formula C16H33O5P and a molecular weight of 336.41 g/mol. Its IUPAC name is 7-ethoxycarbonyltridecan-7-ylphosphonic acid.

Molecular Properties

Compound Name7-ethoxycarbonyltridecan-7-ylphosphonic acid
PubChem CID87376243
Molecular FormulaC16H33O5P
Molecular Weight336.41 g/mol
Exact Mass336.21
IUPAC Name7-ethoxycarbonyltridecan-7-ylphosphonic acid
SMILESCCCCCCC(CCCCCC)(C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C16H33O5P/c1-4-7-9-11-13-16(22(18,19)20,15(17)21-6-3)14-12-10-8-5-2/h4-14H2,1-3H3,(H2,18,19,20)
InChIKeyCMGOBNXPZXUXQO-UHFFFAOYSA-N
XLogP4.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.41
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

3-decoxycarbonyltridecan-3-ylphosphonic acid
CID 87328461
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
2-ethyl-2-phosphonododecanoic acid
CID 88504451
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
CID 19855523
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870

Frequently Asked Questions

What is the IUPAC name of 7-ethoxycarbonyltridecan-7-ylphosphonic acid?
The IUPAC name of 7-ethoxycarbonyltridecan-7-ylphosphonic acid (CID 87376243) is 7-ethoxycarbonyltridecan-7-ylphosphonic acid.
What is the SMILES notation for 7-ethoxycarbonyltridecan-7-ylphosphonic acid?
The canonical SMILES for 7-ethoxycarbonyltridecan-7-ylphosphonic acid is CCCCCCC(CCCCCC)(C(=O)OCC)P(=O)(O)O.
What is the InChIKey of 7-ethoxycarbonyltridecan-7-ylphosphonic acid?
The InChIKey is CMGOBNXPZXUXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33O5P/c1-4-7-9-11-13-16(22(18,19)20,15(17)21-6-3)14-12-10-8-5-2/h4-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 7-ethoxycarbonyltridecan-7-ylphosphonic acid?
7-ethoxycarbonyltridecan-7-ylphosphonic acid has a molecular weight of 336.41 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxycarbonyltridecan-7-ylphosphonic acid is sourced from PubChem (CID 87376243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).