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

C22H38O2 — CID 91699573

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-21(23)24-17-18-14-15-19-16-20(18)22(19,2)3/h14,19-20H,4-13,15-17H2,1-3H3
InChIKeyQOZRLWRYYCNZEX-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.44
Rot. Bonds12

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

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate (PubChem CID 91699573) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate
PubChem CID91699573
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-21(23)24-17-18-14-15-19-16-20(18)22(19,2)3/h14,19-20H,4-13,15-17H2,1-3H3
InChIKeyQOZRLWRYYCNZEX-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.44
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 dodecanoate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate (CID 91699573) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate?
The InChIKey is QOZRLWRYYCNZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-21(23)24-17-18-14-15-19-16-20(18)22(19,2)3/h14,19-20H,4-13,15-17H2,1-3H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl dodecanoate has a molecular weight of 334.54 g/mol, XLogP of 6.44, 12 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 dodecanoate is sourced from PubChem (CID 91699573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).