[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate

C14H17ClO3 — CID 11054689

IUPAC[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate
SMILESCOC/C=C(\Cl)CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H17ClO3/c1-17-11-9-13(15)8-5-10-18-14(16)12-6-3-2-4-7-12/h2-4,6-7,9H,5,8,10-11H2,1H3/b13-9-
InChIKeyBWCYCCKQKGJQRE-LCYFTJDESA-N
MW268.74 g/mol
LogP3.39
Rot. Bonds7

About [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate

[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate (PubChem CID 11054689) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate
PubChem CID11054689
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate
SMILESCOC/C=C(\Cl)CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H17ClO3/c1-17-11-9-13(15)8-5-10-18-14(16)12-6-3-2-4-7-12/h2-4,6-7,9H,5,8,10-11H2,1H3/b13-9-
InChIKeyBWCYCCKQKGJQRE-LCYFTJDESA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-methoxyethyl benzoate
CID 174560204
[(E)-4-oxohept-5-enyl] benzoate
CID 138965533
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
5-oxopentyl benzoate
CID 569875
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
12-chlorododecyl benzoate
CID 89400525
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
3-oxobutyl benzoate
CID 10899468

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate?
The IUPAC name of [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate (CID 11054689) is [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate.
What is the SMILES notation for [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate?
The canonical SMILES for [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate is COC/C=C(\Cl)CCCOC(=O)c1ccccc1.
What is the InChIKey of [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate?
The InChIKey is BWCYCCKQKGJQRE-LCYFTJDESA-N. The full InChI is InChI=1S/C14H17ClO3/c1-17-11-9-13(15)8-5-10-18-14(16)12-6-3-2-4-7-12/h2-4,6-7,9H,5,8,10-11H2,1H3/b13-9-.
What are the key properties of [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate?
[(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate has a molecular weight of 268.74 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-chloro-6-methoxyhex-4-enyl] benzoate is sourced from PubChem (CID 11054689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).