2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid

C20H38O4 — CID 150833805

IUPAC2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid
SMILESCCC(C(=O)O)C(C)CC(C)(C)CCC(C)CC(C)(C)CC(=O)O
InChIInChI=1S/C20H38O4/c1-8-16(18(23)24)15(3)12-19(4,5)10-9-14(2)11-20(6,7)13-17(21)22/h14-16H,8-13H2,1-7H3,(H,21,22)(H,23,24)
InChIKeyKMNRLMURMNJBQI-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.46
Rot. Bonds12

About 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid

2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid (PubChem CID 150833805) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid.

Molecular Properties

Compound Name2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid
PubChem CID150833805
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid
SMILESCCC(C(=O)O)C(C)CC(C)(C)CCC(C)CC(C)(C)CC(=O)O
InChIInChI=1S/C20H38O4/c1-8-16(18(23)24)15(3)12-19(4,5)10-9-14(2)11-20(6,7)13-17(21)22/h14-16H,8-13H2,1-7H3,(H,21,22)(H,23,24)
InChIKeyKMNRLMURMNJBQI-UHFFFAOYSA-N
XLogP5.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid?
The IUPAC name of 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid (CID 150833805) is 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid.
What is the SMILES notation for 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid?
The canonical SMILES for 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid is CCC(C(=O)O)C(C)CC(C)(C)CCC(C)CC(C)(C)CC(=O)O.
What is the InChIKey of 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid?
The InChIKey is KMNRLMURMNJBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-8-16(18(23)24)15(3)12-19(4,5)10-9-14(2)11-20(6,7)13-17(21)22/h14-16H,8-13H2,1-7H3,(H,21,22)(H,23,24).
What are the key properties of 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid?
2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5,5,8,10,10-hexamethyldodecanedioic acid is sourced from PubChem (CID 150833805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).