2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid

C23H44O4 — CID 87568911

IUPAC2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid
SMILESCCCCCCCC(C(C)CC)(C(C)CC)C(CCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-7-10-11-12-13-16-23(18(5)8-2,19(6)9-3)20(22(26)27)15-14-17(4)21(24)25/h17-20H,7-16H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyXMPLXUSYODIDPS-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.63
Rot. Bonds16

About 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid

2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid (PubChem CID 87568911) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid.

Molecular Properties

Compound Name2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid
PubChem CID87568911
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid
SMILESCCCCCCCC(C(C)CC)(C(C)CC)C(CCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-7-10-11-12-13-16-23(18(5)8-2,19(6)9-3)20(22(26)27)15-14-17(4)21(24)25/h17-20H,7-16H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyXMPLXUSYODIDPS-UHFFFAOYSA-N
XLogP6.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.63
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

heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
calcium;hydride;2-methylhexanoic acid
CID 173227921
methanol;2-methylheptanoic acid
CID 174821979
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2,5-dimethylhexadecanoic acid
CID 22251811
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid
CID 87579638
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid?
The IUPAC name of 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid (CID 87568911) is 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid.
What is the SMILES notation for 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid?
The canonical SMILES for 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid is CCCCCCCC(C(C)CC)(C(C)CC)C(CCC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid?
The InChIKey is XMPLXUSYODIDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-7-10-11-12-13-16-23(18(5)8-2,19(6)9-3)20(22(26)27)15-14-17(4)21(24)25/h17-20H,7-16H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid?
2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 6.63, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid is sourced from PubChem (CID 87568911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).