2-amino-2,7-dibutyloct-4-enedioic acid

C16H29NO4 — CID 71386199

IUPAC2-amino-2,7-dibutyloct-4-enedioic acid
SMILESCCCCC(CC=CCC(N)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H29NO4/c1-3-5-9-13(14(18)19)10-7-8-12-16(17,15(20)21)11-6-4-2/h7-8,13H,3-6,9-12,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySFJSWQZFROSQOF-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.19
Rot. Bonds12

About 2-amino-2,7-dibutyloct-4-enedioic acid

2-amino-2,7-dibutyloct-4-enedioic acid (PubChem CID 71386199) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-amino-2,7-dibutyloct-4-enedioic acid.

Molecular Properties

Compound Name2-amino-2,7-dibutyloct-4-enedioic acid
PubChem CID71386199
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2-amino-2,7-dibutyloct-4-enedioic acid
SMILESCCCCC(CC=CCC(N)(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H29NO4/c1-3-5-9-13(14(18)19)10-7-8-12-16(17,15(20)21)11-6-4-2/h7-8,13H,3-6,9-12,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySFJSWQZFROSQOF-UHFFFAOYSA-N
XLogP3.19
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-butylhept-4-enoic acid
CID 166071472
7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
CID 71386217
azane;2,7-dibutyloctanedioic acid
CID 174821009
CID 87702087
CID 87702087
2-amino-2-octadecylicosanoic acid
CID 18935913
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
λ2-stannane;2-propylhexanoic acid
CID 174232814
copper 2-ethylhexanoic acid
CID 54604905
2-ethylhexanoic acid;palladium(2+)
CID 18629949
phosphane;2-propylhexanoic acid
CID 87429538
(2S)-2-butyldecanoic acid
CID 98176194
cobalt;bis(2-ethylhexanoic acid)
CID 85390748

Frequently Asked Questions

What is the IUPAC name of 2-amino-2,7-dibutyloct-4-enedioic acid?
The IUPAC name of 2-amino-2,7-dibutyloct-4-enedioic acid (CID 71386199) is 2-amino-2,7-dibutyloct-4-enedioic acid.
What is the SMILES notation for 2-amino-2,7-dibutyloct-4-enedioic acid?
The canonical SMILES for 2-amino-2,7-dibutyloct-4-enedioic acid is CCCCC(CC=CCC(N)(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-2,7-dibutyloct-4-enedioic acid?
The InChIKey is SFJSWQZFROSQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-3-5-9-13(14(18)19)10-7-8-12-16(17,15(20)21)11-6-4-2/h7-8,13H,3-6,9-12,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-amino-2,7-dibutyloct-4-enedioic acid?
2-amino-2,7-dibutyloct-4-enedioic acid has a molecular weight of 299.41 g/mol, XLogP of 3.19, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,7-dibutyloct-4-enedioic acid is sourced from PubChem (CID 71386199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).