(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate

C20H34O2 — CID 91699574

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-11-19(21)22-15-16-12-13-17-14-18(16)20(17,2)3/h12,17-18H,4-11,13-15H2,1-3H3
InChIKeyLQMAKCSAHVRHGY-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.66
Rot. Bonds10

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate (PubChem CID 91699574) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate
PubChem CID91699574
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-11-19(21)22-15-16-12-13-17-14-18(16)20(17,2)3/h12,17-18H,4-11,13-15H2,1-3H3
InChIKeyLQMAKCSAHVRHGY-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate (CID 91699574) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate is CCCCCCCCCC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate?
The InChIKey is LQMAKCSAHVRHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-11-19(21)22-15-16-12-13-17-14-18(16)20(17,2)3/h12,17-18H,4-11,13-15H2,1-3H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate has a molecular weight of 306.49 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl decanoate is sourced from PubChem (CID 91699574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).