7-tert-butyl-2,2-dimethyloctanedioic acid

C14H26O4 — CID 87586628

IUPAC7-tert-butyl-2,2-dimethyloctanedioic acid
SMILESCC(C)(CCCCC(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-13(2,3)10(11(15)16)8-6-7-9-14(4,5)12(17)18/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyJOEQTLGMYUGJHE-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.40
Rot. Bonds7

About 7-tert-butyl-2,2-dimethyloctanedioic acid

7-tert-butyl-2,2-dimethyloctanedioic acid (PubChem CID 87586628) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 7-tert-butyl-2,2-dimethyloctanedioic acid.

Molecular Properties

Compound Name7-tert-butyl-2,2-dimethyloctanedioic acid
PubChem CID87586628
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name7-tert-butyl-2,2-dimethyloctanedioic acid
SMILESCC(C)(CCCCC(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-13(2,3)10(11(15)16)8-6-7-9-14(4,5)12(17)18/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyJOEQTLGMYUGJHE-UHFFFAOYSA-N
XLogP3.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-2,2-dimethyloctanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-tert-butyl-11-iodoundecanoic acid
CID 88526895
2-tert-butylicosanedioic acid
CID 138542827
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
2-tert-butyl-8-ethylnonanedioic acid
CID 175160152
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
7-methoxy-2,2-dimethylundecanoic acid
CID 88582161
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
2,2-dimethyldocosanoic acid
CID 23471202
2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid
CID 141083456
8-chloro-2,2-dimethyloctanoic acid
CID 88681870

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,2-dimethyloctanedioic acid?
The IUPAC name of 7-tert-butyl-2,2-dimethyloctanedioic acid (CID 87586628) is 7-tert-butyl-2,2-dimethyloctanedioic acid.
What is the SMILES notation for 7-tert-butyl-2,2-dimethyloctanedioic acid?
The canonical SMILES for 7-tert-butyl-2,2-dimethyloctanedioic acid is CC(C)(CCCCC(C(=O)O)C(C)(C)C)C(=O)O.
What is the InChIKey of 7-tert-butyl-2,2-dimethyloctanedioic acid?
The InChIKey is JOEQTLGMYUGJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-13(2,3)10(11(15)16)8-6-7-9-14(4,5)12(17)18/h10H,6-9H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 7-tert-butyl-2,2-dimethyloctanedioic acid?
7-tert-butyl-2,2-dimethyloctanedioic acid has a molecular weight of 258.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,2-dimethyloctanedioic acid is sourced from PubChem (CID 87586628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).