[(E)-3-chloroprop-2-enyl] octanoate

C11H19ClO2 — CID 5353148

IUPAC[(E)-3-chloroprop-2-enyl] octanoate
SMILESCCCCCCCC(=O)OC/C=C/Cl
InChIInChI=1S/C11H19ClO2/c1-2-3-4-5-6-8-11(13)14-10-7-9-12/h7,9H,2-6,8,10H2,1H3/b9-7+
InChIKeyDQDAHPGZXVTTSA-VQHVLOKHSA-N
MW218.72 g/mol
LogP3.64
Rot. Bonds8

About [(E)-3-chloroprop-2-enyl] octanoate

[(E)-3-chloroprop-2-enyl] octanoate (PubChem CID 5353148) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is [(E)-3-chloroprop-2-enyl] octanoate.

Molecular Properties

Compound Name[(E)-3-chloroprop-2-enyl] octanoate
PubChem CID5353148
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name[(E)-3-chloroprop-2-enyl] octanoate
SMILESCCCCCCCC(=O)OC/C=C/Cl
InChIInChI=1S/C11H19ClO2/c1-2-3-4-5-6-8-11(13)14-10-7-9-12/h7,9H,2-6,8,10H2,1H3/b9-7+
InChIKeyDQDAHPGZXVTTSA-VQHVLOKHSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-2-enyl] octanoate?
The IUPAC name of [(E)-3-chloroprop-2-enyl] octanoate (CID 5353148) is [(E)-3-chloroprop-2-enyl] octanoate.
What is the SMILES notation for [(E)-3-chloroprop-2-enyl] octanoate?
The canonical SMILES for [(E)-3-chloroprop-2-enyl] octanoate is CCCCCCCC(=O)OC/C=C/Cl.
What is the InChIKey of [(E)-3-chloroprop-2-enyl] octanoate?
The InChIKey is DQDAHPGZXVTTSA-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-2-3-4-5-6-8-11(13)14-10-7-9-12/h7,9H,2-6,8,10H2,1H3/b9-7+.
What are the key properties of [(E)-3-chloroprop-2-enyl] octanoate?
[(E)-3-chloroprop-2-enyl] octanoate has a molecular weight of 218.72 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloroprop-2-enyl] octanoate is sourced from PubChem (CID 5353148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).