1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate

C20H36O2 — CID 53381417

IUPAC1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C1=C(C)C1(C)C
InChIInChI=1S/C20H36O2/c1-6-7-8-9-10-11-12-13-14-15-18(22-17(3)21)19-16(2)20(19,4)5/h18H,6-15H2,1-5H3
InChIKeyBLIPXJGDHOTYIV-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.20
Rot. Bonds12

About 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate

1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate (PubChem CID 53381417) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate.

Molecular Properties

Compound Name1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate
PubChem CID53381417
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C1=C(C)C1(C)C
InChIInChI=1S/C20H36O2/c1-6-7-8-9-10-11-12-13-14-15-18(22-17(3)21)19-16(2)20(19,4)5/h18H,6-15H2,1-5H3
InChIKeyBLIPXJGDHOTYIV-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.20
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 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate?
The IUPAC name of 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate (CID 53381417) is 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate.
What is the SMILES notation for 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate?
The canonical SMILES for 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate is CCCCCCCCCCCC(OC(C)=O)C1=C(C)C1(C)C.
What is the InChIKey of 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate?
The InChIKey is BLIPXJGDHOTYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-6-7-8-9-10-11-12-13-14-15-18(22-17(3)21)19-16(2)20(19,4)5/h18H,6-15H2,1-5H3.
What are the key properties of 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate?
1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate has a molecular weight of 308.51 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethylcyclopropen-1-yl)dodecyl acetate is sourced from PubChem (CID 53381417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).