2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid

C19H36O4 — CID 87569454

IUPAC2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
SMILESCCC(CC)CC(C)(CCCCCCCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-5-16(6-2)14-19(4,18(22)23)13-11-9-7-8-10-12-15(3)17(20)21/h15-16H,5-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeySTQSRIROPBEQJW-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.36
Rot. Bonds14

About 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid

2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid (PubChem CID 87569454) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid.

Molecular Properties

Compound Name2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
PubChem CID87569454
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
SMILESCCC(CC)CC(C)(CCCCCCCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C19H36O4/c1-5-16(6-2)14-19(4,18(22)23)13-11-9-7-8-10-12-15(3)17(20)21/h15-16H,5-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeySTQSRIROPBEQJW-UHFFFAOYSA-N
XLogP5.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.36
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-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
2,9,9-trimethyldecanoic acid
CID 142774628
2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid
CID 87568594
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
5-hydroxy-2-(hydroxymethyl)-2-methylpentanoic acid;2-methylbutanoic acid
CID 175383809
(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
CID 174431545
2,9-dimethyldecanoic acid
CID 22251838

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid?
The IUPAC name of 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid (CID 87569454) is 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid.
What is the SMILES notation for 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid?
The canonical SMILES for 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid is CCC(CC)CC(C)(CCCCCCCC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid?
The InChIKey is STQSRIROPBEQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-16(6-2)14-19(4,18(22)23)13-11-9-7-8-10-12-15(3)17(20)21/h15-16H,5-14H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid?
2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.36, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid is sourced from PubChem (CID 87569454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).