2,2-dipentylhexanedioic acid

C16H30O4 — CID 87342784

IUPAC2,2-dipentylhexanedioic acid
SMILESCCCCCC(CCCCC)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C16H30O4/c1-3-5-7-11-16(15(19)20,12-8-6-4-2)13-9-10-14(17)18/h3-13H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQBSCUNSKRPZOHK-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.47
Rot. Bonds13

About 2,2-dipentylhexanedioic acid

2,2-dipentylhexanedioic acid (PubChem CID 87342784) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2,2-dipentylhexanedioic acid.

Molecular Properties

Compound Name2,2-dipentylhexanedioic acid
PubChem CID87342784
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2,2-dipentylhexanedioic acid
SMILESCCCCCC(CCCCC)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C16H30O4/c1-3-5-7-11-16(15(19)20,12-8-6-4-2)13-9-10-14(17)18/h3-13H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQBSCUNSKRPZOHK-UHFFFAOYSA-N
XLogP4.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.47
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-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-hexyl-2-propylnonanoic acid
CID 25095857

Frequently Asked Questions

What is the IUPAC name of 2,2-dipentylhexanedioic acid?
The IUPAC name of 2,2-dipentylhexanedioic acid (CID 87342784) is 2,2-dipentylhexanedioic acid.
What is the SMILES notation for 2,2-dipentylhexanedioic acid?
The canonical SMILES for 2,2-dipentylhexanedioic acid is CCCCCC(CCCCC)(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dipentylhexanedioic acid?
The InChIKey is QBSCUNSKRPZOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-5-7-11-16(15(19)20,12-8-6-4-2)13-9-10-14(17)18/h3-13H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-dipentylhexanedioic acid?
2,2-dipentylhexanedioic acid has a molecular weight of 286.41 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dipentylhexanedioic acid is sourced from PubChem (CID 87342784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).