2-butan-2-yloctanedioic acid

C12H22O4 — CID 54043997

IUPAC2-butan-2-yloctanedioic acid
SMILESCCC(C)C(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-3-9(2)10(12(15)16)7-5-4-6-8-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLOGXGMZHHKPLEQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.77
Rot. Bonds9

About 2-butan-2-yloctanedioic acid

2-butan-2-yloctanedioic acid (PubChem CID 54043997) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-butan-2-yloctanedioic acid.

Molecular Properties

Compound Name2-butan-2-yloctanedioic acid
PubChem CID54043997
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-butan-2-yloctanedioic acid
SMILESCCC(C)C(CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-3-9(2)10(12(15)16)7-5-4-6-8-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLOGXGMZHHKPLEQ-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.77
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-icosan-2-ylhexanedioic acid
CID 87918872
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
(18R)-18-methylicosanoic acid
CID 71587706
3-methyl-2-propylpentanoic acid
CID 54305821
2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid
CID 19357710
2-ethylhexadecanedioic acid
CID 88785674
2-methylhenicosanedioic acid
CID 21286141
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
2-tert-butylicosanedioic acid
CID 138542827

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloctanedioic acid?
The IUPAC name of 2-butan-2-yloctanedioic acid (CID 54043997) is 2-butan-2-yloctanedioic acid.
What is the SMILES notation for 2-butan-2-yloctanedioic acid?
The canonical SMILES for 2-butan-2-yloctanedioic acid is CCC(C)C(CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-butan-2-yloctanedioic acid?
The InChIKey is LOGXGMZHHKPLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-9(2)10(12(15)16)7-5-4-6-8-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-butan-2-yloctanedioic acid?
2-butan-2-yloctanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloctanedioic acid is sourced from PubChem (CID 54043997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).