2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)

C42H89N3O7 — CID 172726861

IUPAC2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)
SMILESCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCCCN.O=C(O)COC(CC(=O)O)C(=O)O
InChIInChI=1S/3C12H27N.C6H8O7/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;7-4(8)1-3(6(11)12)13-2-5(9)10/h3*2-13H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHGLJIZHQHNWZSR-UHFFFAOYSA-N
MW748.19 g/mol
LogP10.61
Rot. Bonds36

About 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)

2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine) (PubChem CID 172726861) has the molecular formula C42H89N3O7 and a molecular weight of 748.19 g/mol. Its IUPAC name is 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine).

Molecular Properties

Compound Name2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)
PubChem CID172726861
Molecular FormulaC42H89N3O7
Molecular Weight748.19 g/mol
Exact Mass747.67
IUPAC Name2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)
SMILESCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCCCN.O=C(O)COC(CC(=O)O)C(=O)O
InChIInChI=1S/3C12H27N.C6H8O7/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;7-4(8)1-3(6(11)12)13-2-5(9)10/h3*2-13H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHGLJIZHQHNWZSR-UHFFFAOYSA-N
XLogP10.61
TPSA199.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.19
LogP ≤ 510.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-nonadecoxybutanedioic acid
CID 122611322
CID 159903683
CID 159903683
trisodium;2-(carboxymethoxy)butanedioic acid;hydride
CID 173014091
3-carbonoperoxoylpentanedioic acid;hexan-1-amine
CID 158028984
octan-1-amine;propanoic acid
CID 87949597
decan-1-amine;2-hydroxypropanoic acid
CID 88700123
2-(aminomethoxy)butanedioic acid
CID 174248592
(2R)-2-ethoxybutanedioic acid
CID 101245963
acetic acid;hexan-1-amine
CID 174564294
carbamic acid;hexan-1-amine
CID 158177123
acetic acid;hexacosan-1-amine
CID 172814522
3-(3-aminopropyl)decanoic acid
CID 21259292

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)?
The IUPAC name of 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine) (CID 172726861) is 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine).
What is the SMILES notation for 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)?
The canonical SMILES for 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine) is CCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCCCN.O=C(O)COC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)?
The InChIKey is HGLJIZHQHNWZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H27N.C6H8O7/c3*1-2-3-4-5-6-7-8-9-10-11-12-13;7-4(8)1-3(6(11)12)13-2-5(9)10/h3*2-13H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)?
2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine) has a molecular weight of 748.19 g/mol, XLogP of 10.61, 36 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine) is sourced from PubChem (CID 172726861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).