2,2-dimethyloctanedioic acid

C10H18O4 — CID 21225473

IUPAC2,2-dimethyloctanedioic acid
SMILESCC(C)(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-10(2,9(13)14)7-5-3-4-6-8(11)12/h3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNBKQMQQTMVZIMB-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.13
Rot. Bonds7

About 2,2-dimethyloctanedioic acid

2,2-dimethyloctanedioic acid (PubChem CID 21225473) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,2-dimethyloctanedioic acid.

Molecular Properties

Compound Name2,2-dimethyloctanedioic acid
PubChem CID21225473
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2,2-dimethyloctanedioic acid
SMILESCC(C)(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-10(2,9(13)14)7-5-3-4-6-8(11)12/h3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNBKQMQQTMVZIMB-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.13
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

2,2-dimethylicosanedioic acid
CID 87760954
bicyclo[2.2.0]hexane;2,2-dimethylhexanedioic acid
CID 66701484
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
14-hydroxy-14-methylpentadecanoic acid
CID 548142
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
2,2-dimethyldocosanoic acid
CID 23471202
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloctanedioic acid?
The IUPAC name of 2,2-dimethyloctanedioic acid (CID 21225473) is 2,2-dimethyloctanedioic acid.
What is the SMILES notation for 2,2-dimethyloctanedioic acid?
The canonical SMILES for 2,2-dimethyloctanedioic acid is CC(C)(CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethyloctanedioic acid?
The InChIKey is NBKQMQQTMVZIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,9(13)14)7-5-3-4-6-8(11)12/h3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,2-dimethyloctanedioic acid?
2,2-dimethyloctanedioic acid has a molecular weight of 202.25 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloctanedioic acid is sourced from PubChem (CID 21225473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).