ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid

C22H42O2 — CID 164916523

IUPACethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
SMILESCC.CC1(CCCCCCCCCCC(=O)O)CC2CCC(C2)C1
InChIInChI=1S/C20H36O2.C2H6/c1-20(15-17-11-12-18(14-17)16-20)13-9-7-5-3-2-4-6-8-10-19(21)22;1-2/h17-18H,2-16H2,1H3,(H,21,22);1-2H3
InChIKeyFTKRRPCOFVIOHY-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.21
Rot. Bonds11

About ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid

ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid (PubChem CID 164916523) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid.

Molecular Properties

Compound Nameethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
PubChem CID164916523
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
SMILESCC.CC1(CCCCCCCCCCC(=O)O)CC2CCC(C2)C1
InChIInChI=1S/C20H36O2.C2H6/c1-20(15-17-11-12-18(14-17)16-20)13-9-7-5-3-2-4-6-8-10-19(21)22;1-2/h17-18H,2-16H2,1H3,(H,21,22);1-2H3
InChIKeyFTKRRPCOFVIOHY-UHFFFAOYSA-N
XLogP7.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
CID 164916524
(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoic acid
CID 90148363
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
The IUPAC name of ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid (CID 164916523) is ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid.
What is the SMILES notation for ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
The canonical SMILES for ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid is CC.CC1(CCCCCCCCCCC(=O)O)CC2CCC(C2)C1.
What is the InChIKey of ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
The InChIKey is FTKRRPCOFVIOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2.C2H6/c1-20(15-17-11-12-18(14-17)16-20)13-9-7-5-3-2-4-6-8-10-19(21)22;1-2/h17-18H,2-16H2,1H3,(H,21,22);1-2H3.
What are the key properties of ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid is sourced from PubChem (CID 164916523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).