[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate

C17H23ClO2 — CID 101245859

IUPAC[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate
SMILESC/C(=C\COC(=O)c1ccccc1)CCCC(C)(C)Cl
InChIInChI=1S/C17H23ClO2/c1-14(8-7-12-17(2,3)18)11-13-20-16(19)15-9-5-4-6-10-15/h4-6,9-11H,7-8,12-13H2,1-3H3/b14-11+
InChIKeyLQTUOWCPUWCKNO-SDNWHVSQSA-N
MW294.82 g/mol
LogP4.98
Rot. Bonds7

About [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate

[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate (PubChem CID 101245859) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate
PubChem CID101245859
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate
SMILESC/C(=C\COC(=O)c1ccccc1)CCCC(C)(C)Cl
InChIInChI=1S/C17H23ClO2/c1-14(8-7-12-17(2,3)18)11-13-20-16(19)15-9-5-4-6-10-15/h4-6,9-11H,7-8,12-13H2,1-3H3/b14-11+
InChIKeyLQTUOWCPUWCKNO-SDNWHVSQSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.98
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'}

Analyze [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
[(E)-but-2-enyl] benzoate
CID 5352600
4,4-dimethylpentyl benzoate
CID 138733970
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
2-methylpent-2-enyl benzoate
CID 67081704
[(E)-4,4-dimethyl-3-phenylpent-2-enyl] acetate
CID 11368271
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate
CID 11054689

Frequently Asked Questions

What is the IUPAC name of [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate?
The IUPAC name of [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate (CID 101245859) is [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate.
What is the SMILES notation for [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate?
The canonical SMILES for [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate is C/C(=C\COC(=O)c1ccccc1)CCCC(C)(C)Cl.
What is the InChIKey of [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate?
The InChIKey is LQTUOWCPUWCKNO-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-14(8-7-12-17(2,3)18)11-13-20-16(19)15-9-5-4-6-10-15/h4-6,9-11H,7-8,12-13H2,1-3H3/b14-11+.
What are the key properties of [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate?
[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate has a molecular weight of 294.82 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate is sourced from PubChem (CID 101245859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).