2-methyloctanediamide;terephthalic acid

C17H24N2O6 — CID 175020384

IUPAC2-methyloctanediamide;terephthalic acid
SMILESCC(CCCCCC(N)=O)C(N)=O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H18N2O2.C8H6O4/c1-7(9(11)13)5-3-2-4-6-8(10)12;9-7(10)5-1-2-6(4-3-5)8(11)12/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13);1-4H,(H,9,10)(H,11,12)
InChIKeyMMMHRPHLPOODDO-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.63
Rot. Bonds9

About 2-methyloctanediamide;terephthalic acid

2-methyloctanediamide;terephthalic acid (PubChem CID 175020384) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methyloctanediamide;terephthalic acid.

Molecular Properties

Compound Name2-methyloctanediamide;terephthalic acid
PubChem CID175020384
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name2-methyloctanediamide;terephthalic acid
SMILESCC(CCCCCC(N)=O)C(N)=O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H18N2O2.C8H6O4/c1-7(9(11)13)5-3-2-4-6-8(10)12;9-7(10)5-1-2-6(4-3-5)8(11)12/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13);1-4H,(H,9,10)(H,11,12)
InChIKeyMMMHRPHLPOODDO-UHFFFAOYSA-N
XLogP1.63
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-7-oxo-7-phenylheptanamide
CID 141075090
8-amino-2-methyl-8-oxooctanoic acid
CID 57306810
2-methylpentanediamide
CID 19688970
(2R)-2-methylpentanediamide
CID 90202517
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
N'-hydroxy-2-methyloctanediamide
CID 142680471
benzoic acid;16-methylheptadecanoic acid
CID 70376477
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
21-methyldotetracontanediamide
CID 87333254
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
19,28-diaminooctacosanoic acid;terephthalic acid
CID 90300456

Frequently Asked Questions

What is the IUPAC name of 2-methyloctanediamide;terephthalic acid?
The IUPAC name of 2-methyloctanediamide;terephthalic acid (CID 175020384) is 2-methyloctanediamide;terephthalic acid.
What is the SMILES notation for 2-methyloctanediamide;terephthalic acid?
The canonical SMILES for 2-methyloctanediamide;terephthalic acid is CC(CCCCCC(N)=O)C(N)=O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-methyloctanediamide;terephthalic acid?
The InChIKey is MMMHRPHLPOODDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C8H6O4/c1-7(9(11)13)5-3-2-4-6-8(10)12;9-7(10)5-1-2-6(4-3-5)8(11)12/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13);1-4H,(H,9,10)(H,11,12).
What are the key properties of 2-methyloctanediamide;terephthalic acid?
2-methyloctanediamide;terephthalic acid has a molecular weight of 352.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctanediamide;terephthalic acid is sourced from PubChem (CID 175020384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).