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

C20H38O4 — CID 174750706

IUPAC2,3-bis(3-methylbutyl)decanedioic acid
SMILESCC(C)CCC(CCCCCCC(=O)O)C(CCC(C)C)C(=O)O
InChIInChI=1S/C20H38O4/c1-15(2)11-13-17(9-7-5-6-8-10-19(21)22)18(20(23)24)14-12-16(3)4/h15-18H,5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyOKKROHBZJRBBNV-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.60
Rot. Bonds15

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

2,3-bis(3-methylbutyl)decanedioic acid (PubChem CID 174750706) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2,3-bis(3-methylbutyl)decanedioic acid.

Molecular Properties

Compound Name2,3-bis(3-methylbutyl)decanedioic acid
PubChem CID174750706
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2,3-bis(3-methylbutyl)decanedioic acid
SMILESCC(C)CCC(CCCCCCC(=O)O)C(CCC(C)C)C(=O)O
InChIInChI=1S/C20H38O4/c1-15(2)11-13-17(9-7-5-6-8-10-19(21)22)18(20(23)24)14-12-16(3)4/h15-18H,5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyOKKROHBZJRBBNV-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.60
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)nonanedioic acid
CID 174876794
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
6-methylheptanoic acid;vanadium
CID 174623955
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-methylbutyl)decanedioic acid?
The IUPAC name of 2,3-bis(3-methylbutyl)decanedioic acid (CID 174750706) is 2,3-bis(3-methylbutyl)decanedioic acid.
What is the SMILES notation for 2,3-bis(3-methylbutyl)decanedioic acid?
The canonical SMILES for 2,3-bis(3-methylbutyl)decanedioic acid is CC(C)CCC(CCCCCCC(=O)O)C(CCC(C)C)C(=O)O.
What is the InChIKey of 2,3-bis(3-methylbutyl)decanedioic acid?
The InChIKey is OKKROHBZJRBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-15(2)11-13-17(9-7-5-6-8-10-19(21)22)18(20(23)24)14-12-16(3)4/h15-18H,5-14H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(3-methylbutyl)decanedioic acid?
2,3-bis(3-methylbutyl)decanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.60, 15 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)decanedioic acid is sourced from PubChem (CID 174750706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).