3-methyl-2,2-dioctylhexanedioic acid

C23H44O4 — CID 135359147

IUPAC3-methyl-2,2-dioctylhexanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C)CCC(=O)O
InChIInChI=1S/C23H44O4/c1-4-6-8-10-12-14-18-23(22(26)27,20(3)16-17-21(24)25)19-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyMVACTLRYWHWBPU-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.06
Rot. Bonds19

About 3-methyl-2,2-dioctylhexanedioic acid

3-methyl-2,2-dioctylhexanedioic acid (PubChem CID 135359147) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 3-methyl-2,2-dioctylhexanedioic acid.

Molecular Properties

Compound Name3-methyl-2,2-dioctylhexanedioic acid
PubChem CID135359147
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name3-methyl-2,2-dioctylhexanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C)CCC(=O)O
InChIInChI=1S/C23H44O4/c1-4-6-8-10-12-14-18-23(22(26)27,20(3)16-17-21(24)25)19-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyMVACTLRYWHWBPU-UHFFFAOYSA-N
XLogP7.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.06
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

3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
CID 91415468
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
4-methylpentanoic acid;octanoic acid
CID 88696485
4-methyltetradecanoic acid
CID 23454322
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-dioctylhexanedioic acid?
The IUPAC name of 3-methyl-2,2-dioctylhexanedioic acid (CID 135359147) is 3-methyl-2,2-dioctylhexanedioic acid.
What is the SMILES notation for 3-methyl-2,2-dioctylhexanedioic acid?
The canonical SMILES for 3-methyl-2,2-dioctylhexanedioic acid is CCCCCCCCC(CCCCCCCC)(C(=O)O)C(C)CCC(=O)O.
What is the InChIKey of 3-methyl-2,2-dioctylhexanedioic acid?
The InChIKey is MVACTLRYWHWBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-6-8-10-12-14-18-23(22(26)27,20(3)16-17-21(24)25)19-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-methyl-2,2-dioctylhexanedioic acid?
3-methyl-2,2-dioctylhexanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 7.06, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-dioctylhexanedioic acid is sourced from PubChem (CID 135359147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).