[(E)-5-chloropent-3-en-2-yl] but-2-ynoate

C9H11ClO2 — CID 14945387

IUPAC[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)OC(C)/C=C/CCl
InChIInChI=1S/C9H11ClO2/c1-3-5-9(11)12-8(2)6-4-7-10/h4,6,8H,7H2,1-2H3/b6-4+
InChIKeyUBNMMPBPOOOHAV-GQCTYLIASA-N
MW186.64 g/mol
LogP1.74
Rot. Bonds3

About [(E)-5-chloropent-3-en-2-yl] but-2-ynoate

[(E)-5-chloropent-3-en-2-yl] but-2-ynoate (PubChem CID 14945387) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is [(E)-5-chloropent-3-en-2-yl] but-2-ynoate.

Molecular Properties

Compound Name[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
PubChem CID14945387
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)OC(C)/C=C/CCl
InChIInChI=1S/C9H11ClO2/c1-3-5-9(11)12-8(2)6-4-7-10/h4,6,8H,7H2,1-2H3/b6-4+
InChIKeyUBNMMPBPOOOHAV-GQCTYLIASA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.74
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
[(4E)-hexa-1,4-dien-3-yl] acetate
CID 11491947
[(E)-hex-3-en-2-yl] acetate
CID 89279749
[(E,2R)-hept-3-en-5-yn-2-yl] acetate
CID 10534854
[(Z)-4-chlorobut-2-enyl] but-2-ynoate
CID 11469341
[(2E,5E)-hepta-2,5-dien-4-yl] acetate
CID 12755484
[(2Z,5Z)-hepta-2,5-dien-4-yl] acetate
CID 12755485
[(2Z,5E)-hepta-2,5-dien-4-yl] acetate
CID 12755486

Frequently Asked Questions

What is the IUPAC name of [(E)-5-chloropent-3-en-2-yl] but-2-ynoate?
The IUPAC name of [(E)-5-chloropent-3-en-2-yl] but-2-ynoate (CID 14945387) is [(E)-5-chloropent-3-en-2-yl] but-2-ynoate.
What is the SMILES notation for [(E)-5-chloropent-3-en-2-yl] but-2-ynoate?
The canonical SMILES for [(E)-5-chloropent-3-en-2-yl] but-2-ynoate is CC#CC(=O)OC(C)/C=C/CCl.
What is the InChIKey of [(E)-5-chloropent-3-en-2-yl] but-2-ynoate?
The InChIKey is UBNMMPBPOOOHAV-GQCTYLIASA-N. The full InChI is InChI=1S/C9H11ClO2/c1-3-5-9(11)12-8(2)6-4-7-10/h4,6,8H,7H2,1-2H3/b6-4+.
What are the key properties of [(E)-5-chloropent-3-en-2-yl] but-2-ynoate?
[(E)-5-chloropent-3-en-2-yl] but-2-ynoate has a molecular weight of 186.64 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-chloropent-3-en-2-yl] but-2-ynoate is sourced from PubChem (CID 14945387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).