3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid

C18H35O4P — CID 88838976

IUPAC3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
SMILESCCCCCCCCCCCCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-14-23(15-12-17(19)20)16-13-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
InChIKeyPEYGAYIBJKIDMM-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.34
Rot. Bonds17

About 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid

3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid (PubChem CID 88838976) has the molecular formula C18H35O4P and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
PubChem CID88838976
Molecular FormulaC18H35O4P
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
SMILESCCCCCCCCCCCCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-14-23(15-12-17(19)20)16-13-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
InChIKeyPEYGAYIBJKIDMM-UHFFFAOYSA-N
XLogP5.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.34
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

carbonic acid;trioctylphosphane
CID 174362126
decanoic acid;phosphorous acid
CID 158036968
CID 87085873
CID 87085873
CID 131879408
CID 131879408
bis(butanedioic acid);decane
CID 159628544
hexyl-octyl-pentylphosphane
CID 90108526
prop-2-enoic acid;trioctylphosphane
CID 158882844
7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid
CID 18617961
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid (CID 88838976) is 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid is CCCCCCCCCCCCP(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid?
The InChIKey is PEYGAYIBJKIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O4P/c1-2-3-4-5-6-7-8-9-10-11-14-23(15-12-17(19)20)16-13-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid?
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid has a molecular weight of 346.45 g/mol, XLogP of 5.34, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid is sourced from PubChem (CID 88838976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).