2,2,5-trimethyl-5-propylhexanedioic acid

C12H22O4 — CID 19091085

IUPAC2,2,5-trimethyl-5-propylhexanedioic acid
SMILESCCCC(C)(CCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-5-6-12(4,10(15)16)8-7-11(2,3)9(13)14/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyFVTRTQFVGCPQIO-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.77
Rot. Bonds7

About 2,2,5-trimethyl-5-propylhexanedioic acid

2,2,5-trimethyl-5-propylhexanedioic acid (PubChem CID 19091085) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,2,5-trimethyl-5-propylhexanedioic acid.

Molecular Properties

Compound Name2,2,5-trimethyl-5-propylhexanedioic acid
PubChem CID19091085
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,2,5-trimethyl-5-propylhexanedioic acid
SMILESCCCC(C)(CCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-5-6-12(4,10(15)16)8-7-11(2,3)9(13)14/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyFVTRTQFVGCPQIO-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-5-propylhexanedioic acid?
The IUPAC name of 2,2,5-trimethyl-5-propylhexanedioic acid (CID 19091085) is 2,2,5-trimethyl-5-propylhexanedioic acid.
What is the SMILES notation for 2,2,5-trimethyl-5-propylhexanedioic acid?
The canonical SMILES for 2,2,5-trimethyl-5-propylhexanedioic acid is CCCC(C)(CCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,5-trimethyl-5-propylhexanedioic acid?
The InChIKey is FVTRTQFVGCPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-12(4,10(15)16)8-7-11(2,3)9(13)14/h5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,2,5-trimethyl-5-propylhexanedioic acid?
2,2,5-trimethyl-5-propylhexanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5-propylhexanedioic acid is sourced from PubChem (CID 19091085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).