2-ethyl-2-phosphonododecanoic acid

C14H29O5P — CID 88504451

IUPAC2-ethyl-2-phosphonododecanoic acid
SMILESCCCCCCCCCCC(CC)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C14H29O5P/c1-3-5-6-7-8-9-10-11-12-14(4-2,13(15)16)20(17,18)19/h3-12H2,1-2H3,(H,15,16)(H2,17,18,19)
InChIKeyVRNPPVFZENZSHN-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.93
Rot. Bonds12

About 2-ethyl-2-phosphonododecanoic acid

2-ethyl-2-phosphonododecanoic acid (PubChem CID 88504451) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-ethyl-2-phosphonododecanoic acid.

Molecular Properties

Compound Name2-ethyl-2-phosphonododecanoic acid
PubChem CID88504451
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Name2-ethyl-2-phosphonododecanoic acid
SMILESCCCCCCCCCCC(CC)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C14H29O5P/c1-3-5-6-7-8-9-10-11-12-14(4-2,13(15)16)20(17,18)19/h3-12H2,1-2H3,(H,15,16)(H2,17,18,19)
InChIKeyVRNPPVFZENZSHN-UHFFFAOYSA-N
XLogP3.93
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.93
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

2-ethyl-2-phosphonohexanoic acid
CID 88688583
3-decoxycarbonyltridecan-3-ylphosphonic acid
CID 87328461
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
CID 19855523
3-ethyldecan-3-ylphosphonic acid
CID 20522343
3-ethylicosan-3-ylphosphonic acid
CID 146503819
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
2-phosphonononan-2-ylphosphonic acid
CID 141214497
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
2,2-diethyltridecanoic acid
CID 138578067
2-chloro-2-decylpropanedioic acid
CID 4986950
8-methylpentadecan-8-ylphosphonic acid
CID 134232288

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-phosphonododecanoic acid?
The IUPAC name of 2-ethyl-2-phosphonododecanoic acid (CID 88504451) is 2-ethyl-2-phosphonododecanoic acid.
What is the SMILES notation for 2-ethyl-2-phosphonododecanoic acid?
The canonical SMILES for 2-ethyl-2-phosphonododecanoic acid is CCCCCCCCCCC(CC)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-ethyl-2-phosphonododecanoic acid?
The InChIKey is VRNPPVFZENZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O5P/c1-3-5-6-7-8-9-10-11-12-14(4-2,13(15)16)20(17,18)19/h3-12H2,1-2H3,(H,15,16)(H2,17,18,19).
What are the key properties of 2-ethyl-2-phosphonododecanoic acid?
2-ethyl-2-phosphonododecanoic acid has a molecular weight of 308.36 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-phosphonododecanoic acid is sourced from PubChem (CID 88504451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).