2,9-dimethyl-2,9-dipropyldecanedioic acid

C18H34O4 — CID 3069694

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

About 2,9-dimethyl-2,9-dipropyldecanedioic acid

2,9-dimethyl-2,9-dipropyldecanedioic acid (PubChem CID 3069694) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,9-dimethyl-2,9-dipropyldecanedioic acid.

Molecular Properties

Compound Name2,9-dimethyl-2,9-dipropyldecanedioic acid
PubChem CID3069694
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,9-dimethyl-2,9-dipropyldecanedioic acid
SMILESCCCC(C)(CCCCCCC(C)(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C18H34O4/c1-5-11-17(3,15(19)20)13-9-7-8-10-14-18(4,12-6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyVAQOGBCLEIYWDM-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 2,9-dimethyl-2,9-dipropyldecanedioic acid?
The IUPAC name of 2,9-dimethyl-2,9-dipropyldecanedioic acid (CID 3069694) is 2,9-dimethyl-2,9-dipropyldecanedioic acid.
What is the SMILES notation for 2,9-dimethyl-2,9-dipropyldecanedioic acid?
The canonical SMILES for 2,9-dimethyl-2,9-dipropyldecanedioic acid is CCCC(C)(CCCCCCC(C)(CCC)C(=O)O)C(=O)O.
What is the InChIKey of 2,9-dimethyl-2,9-dipropyldecanedioic acid?
The InChIKey is VAQOGBCLEIYWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-11-17(3,15(19)20)13-9-7-8-10-14-18(4,12-6-2)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2,9-dimethyl-2,9-dipropyldecanedioic acid?
2,9-dimethyl-2,9-dipropyldecanedioic 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 2,9-dimethyl-2,9-dipropyldecanedioic acid is sourced from PubChem (CID 3069694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).