[(E)-oct-3-en-2-yl] 5-chloropentanoate

C13H23ClO2 — CID 5353033

IUPAC[(E)-oct-3-en-2-yl] 5-chloropentanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCl
InChIInChI=1S/C13H23ClO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+
InChIKeyWLTIAUVTCDQKPT-RMKNXTFCSA-N
MW246.78 g/mol
LogP4.07
Rot. Bonds9

About [(E)-oct-3-en-2-yl] 5-chloropentanoate

[(E)-oct-3-en-2-yl] 5-chloropentanoate (PubChem CID 5353033) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 5-chloropentanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 5-chloropentanoate
PubChem CID5353033
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name[(E)-oct-3-en-2-yl] 5-chloropentanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCl
InChIInChI=1S/C13H23ClO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+
InChIKeyWLTIAUVTCDQKPT-RMKNXTFCSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-acetyloxy-7-chlorohept-5-enoate
CID 134900703
ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
CID 134980785
cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
5-Chlorovaleric acid, undec-2-enyl ester
CID 5353034
(4-Chlorocyclohept-2-en-1-yl) acetate
CID 12936437
Acetic acid, 7-chloro-1,3-dimethyl-6-oxohept-2-enyl ester
CID 5363619
(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one
CID 131247555
(3Z)-2-propyl-2,5,6,7-tetrahydrooxocin-8-one
CID 21885396
2-Propyl-2,5,6,7-tetrahydrooxocin-8-one
CID 54350454
diethyl (Z)-2-(3-chloropropyl)but-2-enedioate
CID 118131527

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 5-chloropentanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 5-chloropentanoate (CID 5353033) is [(E)-oct-3-en-2-yl] 5-chloropentanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 5-chloropentanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 5-chloropentanoate is CCCC/C=C/C(C)OC(=O)CCCCCl.
What is the InChIKey of [(E)-oct-3-en-2-yl] 5-chloropentanoate?
The InChIKey is WLTIAUVTCDQKPT-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+.
What are the key properties of [(E)-oct-3-en-2-yl] 5-chloropentanoate?
[(E)-oct-3-en-2-yl] 5-chloropentanoate has a molecular weight of 246.78 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 5-chloropentanoate is sourced from PubChem (CID 5353033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).