2,3-bis(3-methylbutyl)nonanedioic acid

C19H36O4 — CID 174876794

IUPAC2,3-bis(3-methylbutyl)nonanedioic acid
SMILESCC(C)CCC(CCCCCC(=O)O)C(CCC(C)C)C(=O)O
InChIInChI=1S/C19H36O4/c1-14(2)10-12-16(8-6-5-7-9-18(20)21)17(19(22)23)13-11-15(3)4/h14-17H,5-13H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyWGEAZDZIQQMYJJ-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.21
Rot. Bonds14

About 2,3-bis(3-methylbutyl)nonanedioic acid

2,3-bis(3-methylbutyl)nonanedioic acid (PubChem CID 174876794) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2,3-bis(3-methylbutyl)nonanedioic acid.

Molecular Properties

Compound Name2,3-bis(3-methylbutyl)nonanedioic acid
PubChem CID174876794
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2,3-bis(3-methylbutyl)nonanedioic acid
SMILESCC(C)CCC(CCCCCC(=O)O)C(CCC(C)C)C(=O)O
InChIInChI=1S/C19H36O4/c1-14(2)10-12-16(8-6-5-7-9-18(20)21)17(19(22)23)13-11-15(3)4/h14-17H,5-13H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyWGEAZDZIQQMYJJ-UHFFFAOYSA-N
XLogP5.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(3-methylbutyl)decanedioic acid
CID 174750706
2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid
CID 174694888
16-methylheptadecanoic acid
CID 87200881
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
6-methylheptanoic acid;vanadium
CID 174623955
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
CID 88729914

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-methylbutyl)nonanedioic acid?
The IUPAC name of 2,3-bis(3-methylbutyl)nonanedioic acid (CID 174876794) is 2,3-bis(3-methylbutyl)nonanedioic acid.
What is the SMILES notation for 2,3-bis(3-methylbutyl)nonanedioic acid?
The canonical SMILES for 2,3-bis(3-methylbutyl)nonanedioic acid is CC(C)CCC(CCCCCC(=O)O)C(CCC(C)C)C(=O)O.
What is the InChIKey of 2,3-bis(3-methylbutyl)nonanedioic acid?
The InChIKey is WGEAZDZIQQMYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-14(2)10-12-16(8-6-5-7-9-18(20)21)17(19(22)23)13-11-15(3)4/h14-17H,5-13H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2,3-bis(3-methylbutyl)nonanedioic acid?
2,3-bis(3-methylbutyl)nonanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-methylbutyl)nonanedioic acid is sourced from PubChem (CID 174876794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).