2,11-diethyl-2,11-dimethyldodecanedioic acid

C18H34O4 — CID 3069697

IUPAC2,11-diethyl-2,11-dimethyldodecanedioic acid
SMILESCCC(C)(CCCCCCCCC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C18H34O4/c1-5-17(3,15(19)20)13-11-9-7-8-10-12-14-18(4,6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyIWZAMHOGQRTLIT-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.11
Rot. Bonds13

About 2,11-diethyl-2,11-dimethyldodecanedioic acid

2,11-diethyl-2,11-dimethyldodecanedioic acid (PubChem CID 3069697) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,11-diethyl-2,11-dimethyldodecanedioic acid.

Molecular Properties

Compound Name2,11-diethyl-2,11-dimethyldodecanedioic acid
PubChem CID3069697
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,11-diethyl-2,11-dimethyldodecanedioic acid
SMILESCCC(C)(CCCCCCCCC(C)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C18H34O4/c1-5-17(3,15(19)20)13-11-9-7-8-10-12-14-18(4,6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyIWZAMHOGQRTLIT-UHFFFAOYSA-N
XLogP5.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 2,11-diethyl-2,11-dimethyldodecanedioic acid?
The IUPAC name of 2,11-diethyl-2,11-dimethyldodecanedioic acid (CID 3069697) is 2,11-diethyl-2,11-dimethyldodecanedioic acid.
What is the SMILES notation for 2,11-diethyl-2,11-dimethyldodecanedioic acid?
The canonical SMILES for 2,11-diethyl-2,11-dimethyldodecanedioic acid is CCC(C)(CCCCCCCCC(C)(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2,11-diethyl-2,11-dimethyldodecanedioic acid?
The InChIKey is IWZAMHOGQRTLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-17(3,15(19)20)13-11-9-7-8-10-12-14-18(4,6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2,11-diethyl-2,11-dimethyldodecanedioic acid?
2,11-diethyl-2,11-dimethyldodecanedioic acid has a molecular weight of 314.47 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-diethyl-2,11-dimethyldodecanedioic acid is sourced from PubChem (CID 3069697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).