[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate

C8H9ClO2 — CID 14945383

IUPAC[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate
SMILESC#CC(=O)OC(C)/C=C\CCl
InChIInChI=1S/C8H9ClO2/c1-3-8(10)11-7(2)5-4-6-9/h1,4-5,7H,6H2,2H3/b5-4-
InChIKeyDHTGQBONXNDITL-PLNGDYQASA-N
MW172.61 g/mol
LogP1.35
Rot. Bonds3

About [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate

[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate (PubChem CID 14945383) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate.

Molecular Properties

Compound Name[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate
PubChem CID14945383
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate
SMILESC#CC(=O)OC(C)/C=C\CCl
InChIInChI=1S/C8H9ClO2/c1-3-8(10)11-7(2)5-4-6-9/h1,4-5,7H,6H2,2H3/b5-4-
InChIKeyDHTGQBONXNDITL-PLNGDYQASA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.35
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-hept-3-en-5-yn-2-yl] acetate
CID 10820750
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
[(E)-5-chloropent-3-en-2-yl] acetate
CID 12936429
[(E)-5-chlorohex-3-en-2-yl] acetate
CID 12936432
[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
CID 14945386
[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
CID 14945387
[(E,2R)-hept-3-en-5-yn-2-yl] acetate
CID 10534854
[(Z)-4-chlorobut-2-enyl] but-2-ynoate
CID 11469341
[(E)-4-chloropent-2-enyl] acetate
CID 12936430
[(E,2S,5S)-5-chlorohex-3-en-2-yl] acetate
CID 12936431
[(E)-5-chloropent-3-en-2-yl] prop-2-ynoate
CID 14945384
[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate
CID 14945390

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate?
The IUPAC name of [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate (CID 14945383) is [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate.
What is the SMILES notation for [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate?
The canonical SMILES for [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate is C#CC(=O)OC(C)/C=C\CCl.
What is the InChIKey of [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate?
The InChIKey is DHTGQBONXNDITL-PLNGDYQASA-N. The full InChI is InChI=1S/C8H9ClO2/c1-3-8(10)11-7(2)5-4-6-9/h1,4-5,7H,6H2,2H3/b5-4-.
What are the key properties of [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate?
[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate has a molecular weight of 172.61 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate is sourced from PubChem (CID 14945383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).