[2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate

C24H34Cl2O3 — CID 118674634

IUPAC[2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C(Cl)=C(Cl)C(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H34Cl2O3/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-18(5)23(28)21(25)22(26)24(20)29-19(6)27/h9,11,13,18,20,24H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyWWHLQTFIWQTHDW-IUBLYSDUSA-N
MW441.44 g/mol
LogP7.25
Rot. Bonds9

About [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate

[2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate (PubChem CID 118674634) has the molecular formula C24H34Cl2O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate
PubChem CID118674634
Molecular FormulaC24H34Cl2O3
Molecular Weight441.44 g/mol
Exact Mass440.19
IUPAC Name[2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C(Cl)=C(Cl)C(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H34Cl2O3/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-18(5)23(28)21(25)22(26)24(20)29-19(6)27/h9,11,13,18,20,24H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyWWHLQTFIWQTHDW-IUBLYSDUSA-N
XLogP7.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate (CID 118674634) is [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate is CC(=O)OC1C(Cl)=C(Cl)C(=O)C(C)C1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
The InChIKey is WWHLQTFIWQTHDW-IUBLYSDUSA-N. The full InChI is InChI=1S/C24H34Cl2O3/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-18(5)23(28)21(25)22(26)24(20)29-19(6)27/h9,11,13,18,20,24H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+.
What are the key properties of [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
[2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate has a molecular weight of 441.44 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-5-methyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 118674634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).