[(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate

C18H34O2 — CID 135280057

IUPAC[(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate
SMILESCCC(C)(C)CC/C=C/C(C)(C)CCCCOC(C)=O
InChIInChI=1S/C18H34O2/c1-7-17(3,4)12-8-9-13-18(5,6)14-10-11-15-20-16(2)19/h9,13H,7-8,10-12,14-15H2,1-6H3/b13-9+
InChIKeyRHHFXMQGWQZXPR-UKTHLTGXSA-N
MW282.47 g/mol
LogP5.52
Rot. Bonds10

About [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate

[(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate (PubChem CID 135280057) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate.

Molecular Properties

Compound Name[(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate
PubChem CID135280057
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name[(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate
SMILESCCC(C)(C)CC/C=C/C(C)(C)CCCCOC(C)=O
InChIInChI=1S/C18H34O2/c1-7-17(3,4)12-8-9-13-18(5,6)14-10-11-15-20-16(2)19/h9,13H,7-8,10-12,14-15H2,1-6H3/b13-9+
InChIKeyRHHFXMQGWQZXPR-UKTHLTGXSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.52
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 [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate?
The IUPAC name of [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate (CID 135280057) is [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate.
What is the SMILES notation for [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate?
The canonical SMILES for [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate is CCC(C)(C)CC/C=C/C(C)(C)CCCCOC(C)=O.
What is the InChIKey of [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate?
The InChIKey is RHHFXMQGWQZXPR-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H34O2/c1-7-17(3,4)12-8-9-13-18(5,6)14-10-11-15-20-16(2)19/h9,13H,7-8,10-12,14-15H2,1-6H3/b13-9+.
What are the key properties of [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate?
[(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate has a molecular weight of 282.47 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5,5,10,10-tetramethyldodec-6-enyl] acetate is sourced from PubChem (CID 135280057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).