2-(2,2-dimethylheptan-4-yl)propanedioic acid

C12H22O4 — CID 166748361

IUPAC2-(2,2-dimethylheptan-4-yl)propanedioic acid
SMILESCCCC(CC(C)(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-5-6-8(7-12(2,3)4)9(10(13)14)11(15)16/h8-9H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyXHYRXLQOBKMLRT-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.62
Rot. Bonds6

About 2-(2,2-dimethylheptan-4-yl)propanedioic acid

2-(2,2-dimethylheptan-4-yl)propanedioic acid (PubChem CID 166748361) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-(2,2-dimethylheptan-4-yl)propanedioic acid.

Molecular Properties

Compound Name2-(2,2-dimethylheptan-4-yl)propanedioic acid
PubChem CID166748361
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-(2,2-dimethylheptan-4-yl)propanedioic acid
SMILESCCCC(CC(C)(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-5-6-8(7-12(2,3)4)9(10(13)14)11(15)16/h8-9H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyXHYRXLQOBKMLRT-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
CID 83043371
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid
CID 152553423
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
2-pentan-2-ylpropanedioic acid
CID 11469359
2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
2,2,6,6-tetramethyl-4-propylheptane
CID 57492954
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylheptan-4-yl)propanedioic acid?
The IUPAC name of 2-(2,2-dimethylheptan-4-yl)propanedioic acid (CID 166748361) is 2-(2,2-dimethylheptan-4-yl)propanedioic acid.
What is the SMILES notation for 2-(2,2-dimethylheptan-4-yl)propanedioic acid?
The canonical SMILES for 2-(2,2-dimethylheptan-4-yl)propanedioic acid is CCCC(CC(C)(C)C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylheptan-4-yl)propanedioic acid?
The InChIKey is XHYRXLQOBKMLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-8(7-12(2,3)4)9(10(13)14)11(15)16/h8-9H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2,2-dimethylheptan-4-yl)propanedioic acid?
2-(2,2-dimethylheptan-4-yl)propanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylheptan-4-yl)propanedioic acid is sourced from PubChem (CID 166748361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).