1,1'-biphenyl;2-methyloctanoate

C21H27O2- — CID 22157313

IUPAC1,1'-biphenyl;2-methyloctanoate
SMILESCCCCCCC(C)C(=O)[O-].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C9H18O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-5-6-7-8(2)9(10)11/h1-10H;8H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyLDJBFXWNXDJXLY-UHFFFAOYSA-M
MW311.44 g/mol
LogP4.70
Rot. Bonds7

About 1,1'-biphenyl;2-methyloctanoate

1,1'-biphenyl;2-methyloctanoate (PubChem CID 22157313) has the molecular formula C21H27O2- and a molecular weight of 311.44 g/mol. Its IUPAC name is 1,1'-biphenyl;2-methyloctanoate.

Molecular Properties

Compound Name1,1'-biphenyl;2-methyloctanoate
PubChem CID22157313
Molecular FormulaC21H27O2-
Molecular Weight311.44 g/mol
Exact Mass311.20
IUPAC Name1,1'-biphenyl;2-methyloctanoate
SMILESCCCCCCC(C)C(=O)[O-].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C9H18O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-5-6-7-8(2)9(10)11/h1-10H;8H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyLDJBFXWNXDJXLY-UHFFFAOYSA-M
XLogP4.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(2-methylnonanoate)
CID 175226104
(2R)-2-methylhexanoate
CID 6999857
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
2-phenyloctadecanoate
CID 22742145
copper bis(2-methylhexanoate)
CID 19768945
1,1'-biphenyl;hexadecane
CID 173308514
potassium 2-phenoxyundecanoate
CID 70350230
2-(benzylamino)nonanoic acid
CID 54889620
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
sodium 2-phenoxyoctadecanoate
CID 141463853
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-phenylethyl 2-methyloctanoate
CID 121241177

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;2-methyloctanoate?
The IUPAC name of 1,1'-biphenyl;2-methyloctanoate (CID 22157313) is 1,1'-biphenyl;2-methyloctanoate.
What is the SMILES notation for 1,1'-biphenyl;2-methyloctanoate?
The canonical SMILES for 1,1'-biphenyl;2-methyloctanoate is CCCCCCC(C)C(=O)[O-].c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;2-methyloctanoate?
The InChIKey is LDJBFXWNXDJXLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10.C9H18O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-5-6-7-8(2)9(10)11/h1-10H;8H,3-7H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 1,1'-biphenyl;2-methyloctanoate?
1,1'-biphenyl;2-methyloctanoate has a molecular weight of 311.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;2-methyloctanoate is sourced from PubChem (CID 22157313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).