7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid

C18H38NO4P — CID 19855523

IUPAC7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
SMILESCCCCCCC(CCCCCC)(C(=O)N(CC)CC)P(=O)(O)O
InChIInChI=1S/C18H38NO4P/c1-5-9-11-13-15-18(24(21,22)23,16-14-12-10-6-2)17(20)19(7-3)8-4/h5-16H2,1-4H3,(H2,21,22,23)
InChIKeyHBMQTOLNHXECRA-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.71
Rot. Bonds14

About 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid

7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid (PubChem CID 19855523) has the molecular formula C18H38NO4P and a molecular weight of 363.48 g/mol. Its IUPAC name is 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid.

Molecular Properties

Compound Name7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
PubChem CID19855523
Molecular FormulaC18H38NO4P
Molecular Weight363.48 g/mol
Exact Mass363.25
IUPAC Name7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
SMILESCCCCCCC(CCCCCC)(C(=O)N(CC)CC)P(=O)(O)O
InChIInChI=1S/C18H38NO4P/c1-5-9-11-13-15-18(24(21,22)23,16-14-12-10-6-2)17(20)19(7-3)8-4/h5-16H2,1-4H3,(H2,21,22,23)
InChIKeyHBMQTOLNHXECRA-UHFFFAOYSA-N
XLogP4.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
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

2-ethyl-2-phosphonododecanoic acid
CID 88504451
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
2-(diethylcarbamoyl)-2-methylpentadecanoic acid
CID 101279101
N,N-diethyl-2-methyl-2-(trifluoromethyl)octanamide
CID 87943208
3-decoxycarbonyltridecan-3-ylphosphonic acid
CID 87328461
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
2-phosphonononan-2-ylphosphonic acid
CID 141214497
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
2-ethyl-2-phosphonohexanoic acid
CID 88688583
3-ethylicosan-3-ylphosphonic acid
CID 146503819
3-ethyldecan-3-ylphosphonic acid
CID 20522343

Frequently Asked Questions

What is the IUPAC name of 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid?
The IUPAC name of 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid (CID 19855523) is 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid.
What is the SMILES notation for 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid?
The canonical SMILES for 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid is CCCCCCC(CCCCCC)(C(=O)N(CC)CC)P(=O)(O)O.
What is the InChIKey of 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid?
The InChIKey is HBMQTOLNHXECRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38NO4P/c1-5-9-11-13-15-18(24(21,22)23,16-14-12-10-6-2)17(20)19(7-3)8-4/h5-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid?
7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid has a molecular weight of 363.48 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid is sourced from PubChem (CID 19855523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).