2,9-dihexyl-2,9-dioctyldecanedioic acid

C38H74O4 — CID 172763339

IUPAC2,9-dihexyl-2,9-dioctyldecanedioic acid
SMILESCCCCCCCCC(CCCCCC)(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-5-9-13-17-19-25-31-37(35(39)40,29-23-15-11-7-3)33-27-21-22-28-34-38(36(41)42,30-24-16-12-8-4)32-26-20-18-14-10-6-2/h5-34H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyLZGABJURVUITOM-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.91
Rot. Bonds33

About 2,9-dihexyl-2,9-dioctyldecanedioic acid

2,9-dihexyl-2,9-dioctyldecanedioic acid (PubChem CID 172763339) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2,9-dihexyl-2,9-dioctyldecanedioic acid.

Molecular Properties

Compound Name2,9-dihexyl-2,9-dioctyldecanedioic acid
PubChem CID172763339
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2,9-dihexyl-2,9-dioctyldecanedioic acid
SMILESCCCCCCCCC(CCCCCC)(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-5-9-13-17-19-25-31-37(35(39)40,29-23-15-11-7-3)33-27-21-22-28-34-38(36(41)42,30-24-16-12-8-4)32-26-20-18-14-10-6-2/h5-34H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyLZGABJURVUITOM-UHFFFAOYSA-N
XLogP12.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.91
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-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334

Frequently Asked Questions

What is the IUPAC name of 2,9-dihexyl-2,9-dioctyldecanedioic acid?
The IUPAC name of 2,9-dihexyl-2,9-dioctyldecanedioic acid (CID 172763339) is 2,9-dihexyl-2,9-dioctyldecanedioic acid.
What is the SMILES notation for 2,9-dihexyl-2,9-dioctyldecanedioic acid?
The canonical SMILES for 2,9-dihexyl-2,9-dioctyldecanedioic acid is CCCCCCCCC(CCCCCC)(CCCCCCC(CCCCCC)(CCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2,9-dihexyl-2,9-dioctyldecanedioic acid?
The InChIKey is LZGABJURVUITOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-5-9-13-17-19-25-31-37(35(39)40,29-23-15-11-7-3)33-27-21-22-28-34-38(36(41)42,30-24-16-12-8-4)32-26-20-18-14-10-6-2/h5-34H2,1-4H3,(H,39,40)(H,41,42).
What are the key properties of 2,9-dihexyl-2,9-dioctyldecanedioic acid?
2,9-dihexyl-2,9-dioctyldecanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 12.91, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dihexyl-2,9-dioctyldecanedioic acid is sourced from PubChem (CID 172763339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).