(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate

C20H36O2 — CID 91715501

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate
SMILESCCCCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H36O2/c1-5-6-7-8-9-10-11-12-18(21)22-17-15-16-13-14-20(17,4)19(16,2)3/h16-17H,5-15H2,1-4H3
InChIKeyJZDLFGOESWNMDS-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.89
Rot. Bonds9

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate (PubChem CID 91715501) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate
PubChem CID91715501
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate
SMILESCCCCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C20H36O2/c1-5-6-7-8-9-10-11-12-18(21)22-17-15-16-13-14-20(17,4)19(16,2)3/h16-17H,5-15H2,1-4H3
InChIKeyJZDLFGOESWNMDS-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate (CID 91715501) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate is CCCCCCCCCC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate?
The InChIKey is JZDLFGOESWNMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-5-6-7-8-9-10-11-12-18(21)22-17-15-16-13-14-20(17,4)19(16,2)3/h16-17H,5-15H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate has a molecular weight of 308.51 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) decanoate is sourced from PubChem (CID 91715501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).