[(E)-3-chlorohex-4-enyl] propanoate

C9H15ClO2 — CID 6427368

IUPAC[(E)-3-chlorohex-4-enyl] propanoate
SMILESC/C=C/C(Cl)CCOC(=O)CC
InChIInChI=1S/C9H15ClO2/c1-3-5-8(10)6-7-12-9(11)4-2/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyDFUVFMSOKNEYIW-HWKANZROSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About [(E)-3-chlorohex-4-enyl] propanoate

[(E)-3-chlorohex-4-enyl] propanoate (PubChem CID 6427368) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is [(E)-3-chlorohex-4-enyl] propanoate.

Molecular Properties

Compound Name[(E)-3-chlorohex-4-enyl] propanoate
PubChem CID6427368
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name[(E)-3-chlorohex-4-enyl] propanoate
SMILESC/C=C/C(Cl)CCOC(=O)CC
InChIInChI=1S/C9H15ClO2/c1-3-5-8(10)6-7-12-9(11)4-2/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyDFUVFMSOKNEYIW-HWKANZROSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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'}

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Related Compounds

Ethyl (4e)-5-chloropent-4-enoate
CID 71664831
Ethyl (4z)-5-chloropent-4-enoate
CID 129770111
Ethyl 3-chloropent-4-enoate
CID 11194508
9-Chloro-(z)-5-nonenyl acetate
CID 15705026
[(E)-10-chlorodec-6-enyl] acetate
CID 102121416
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 527686
Butanoic acid, 3-chloro, 3-butenyl ester
CID 527692
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
Butanoic acid, 4-chloro, 4-pentenyl ester
CID 527704
Butanoic acid, 2-chloro, (E)-3-hexenyl ester
CID 5352579

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chlorohex-4-enyl] propanoate?
The IUPAC name of [(E)-3-chlorohex-4-enyl] propanoate (CID 6427368) is [(E)-3-chlorohex-4-enyl] propanoate.
What is the SMILES notation for [(E)-3-chlorohex-4-enyl] propanoate?
The canonical SMILES for [(E)-3-chlorohex-4-enyl] propanoate is C/C=C/C(Cl)CCOC(=O)CC.
What is the InChIKey of [(E)-3-chlorohex-4-enyl] propanoate?
The InChIKey is DFUVFMSOKNEYIW-HWKANZROSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-5-8(10)6-7-12-9(11)4-2/h3,5,8H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of [(E)-3-chlorohex-4-enyl] propanoate?
[(E)-3-chlorohex-4-enyl] propanoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chlorohex-4-enyl] propanoate is sourced from PubChem (CID 6427368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).