[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate

C17H27ClO2 — CID 19981581

IUPAC[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
SMILESC=C(C)C(Cl)CC/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C17H27ClO2/c1-13(2)17(18)10-9-14(3)7-6-8-15(4)11-12-20-16(5)19/h7,11,17H,1,6,8-10,12H2,2-5H3/b14-7+,15-11+
InChIKeyNHLIVYWOJAQJQY-LRDJDILRSA-N
MW298.85 g/mol
LogP5.19
Rot. Bonds9

About [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate

[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate (PubChem CID 19981581) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
PubChem CID19981581
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
SMILESC=C(C)C(Cl)CC/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C17H27ClO2/c1-13(2)17(18)10-9-14(3)7-6-8-15(4)11-12-20-16(5)19/h7,11,17H,1,6,8-10,12H2,2-5H3/b14-7+,15-11+
InChIKeyNHLIVYWOJAQJQY-LRDJDILRSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.85
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate?
The IUPAC name of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate (CID 19981581) is [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate.
What is the SMILES notation for [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate?
The canonical SMILES for [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate is C=C(C)C(Cl)CC/C(C)=C/CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate?
The InChIKey is NHLIVYWOJAQJQY-LRDJDILRSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-13(2)17(18)10-9-14(3)7-6-8-15(4)11-12-20-16(5)19/h7,11,17H,1,6,8-10,12H2,2-5H3/b14-7+,15-11+.
What are the key properties of [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate?
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate has a molecular weight of 298.85 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate is sourced from PubChem (CID 19981581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).