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

C20H36O2 — CID 164916524

IUPAC11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
SMILESCC1(CCCCCCCCCCC(=O)O)CC2CCC(C2)C1
InChIInChI=1S/C20H36O2/c1-20(15-17-11-12-18(14-17)16-20)13-9-7-5-3-2-4-6-8-10-19(21)22/h17-18H,2-16H2,1H3,(H,21,22)
InChIKeySBOPIELBGRGHPR-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.19
Rot. Bonds11

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

11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid (PubChem CID 164916524) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid.

Molecular Properties

Compound Name11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
PubChem CID164916524
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
SMILESCC1(CCCCCCCCCCC(=O)O)CC2CCC(C2)C1
InChIInChI=1S/C20H36O2/c1-20(15-17-11-12-18(14-17)16-20)13-9-7-5-3-2-4-6-8-10-19(21)22/h17-18H,2-16H2,1H3,(H,21,22)
InChIKeySBOPIELBGRGHPR-UHFFFAOYSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
The IUPAC name of 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid (CID 164916524) is 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid.
What is the SMILES notation for 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
The canonical SMILES for 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid is CC1(CCCCCCCCCCC(=O)O)CC2CCC(C2)C1.
What is the InChIKey of 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
The InChIKey is SBOPIELBGRGHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-20(15-17-11-12-18(14-17)16-20)13-9-7-5-3-2-4-6-8-10-19(21)22/h17-18H,2-16H2,1H3,(H,21,22).
What are the key properties of 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid?
11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid has a molecular weight of 308.51 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid is sourced from PubChem (CID 164916524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).