2-dodecyliminopropanedioic acid

C15H27NO4 — CID 10290398

IUPAC2-dodecyliminopropanedioic acid
SMILESCCCCCCCCCCCCN=C(C(=O)O)C(=O)O
InChIInChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14(17)18)15(19)20/h2-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyRYQQZLHBVNMTPI-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.52
Rot. Bonds13

About 2-dodecyliminopropanedioic acid

2-dodecyliminopropanedioic acid (PubChem CID 10290398) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-dodecyliminopropanedioic acid.

Molecular Properties

Compound Name2-dodecyliminopropanedioic acid
PubChem CID10290398
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-dodecyliminopropanedioic acid
SMILESCCCCCCCCCCCCN=C(C(=O)O)C(=O)O
InChIInChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14(17)18)15(19)20/h2-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyRYQQZLHBVNMTPI-UHFFFAOYSA-N
XLogP3.52
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;2-tetradecylguanidine
CID 88685065
icosane;oxalic acid
CID 175691290
carbonic acid;N,N-dimethyl-N'-octylethanimidamide
CID 173151477
carbonic acid;N'-hexyl-N,N-dimethylethanimidamide
CID 173151515
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
carbonic acid;bis(hexane)
CID 173367789
(N'-hexylcarbamimidoyl)urea
CID 87601330
2-(6-oxohenicosyl)guanidine
CID 163454706
2-tetradecyliminoacetic acid
CID 88692071
2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
CID 87453757
decane;propanoic acid
CID 158826686

Frequently Asked Questions

What is the IUPAC name of 2-dodecyliminopropanedioic acid?
The IUPAC name of 2-dodecyliminopropanedioic acid (CID 10290398) is 2-dodecyliminopropanedioic acid.
What is the SMILES notation for 2-dodecyliminopropanedioic acid?
The canonical SMILES for 2-dodecyliminopropanedioic acid is CCCCCCCCCCCCN=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-dodecyliminopropanedioic acid?
The InChIKey is RYQQZLHBVNMTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14(17)18)15(19)20/h2-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-dodecyliminopropanedioic acid?
2-dodecyliminopropanedioic acid has a molecular weight of 285.38 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyliminopropanedioic acid is sourced from PubChem (CID 10290398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).