[(Z)-4-chlorobut-2-enyl] but-2-ynoate

C8H9ClO2 — CID 11469341

IUPAC[(Z)-4-chlorobut-2-enyl] but-2-ynoate
SMILESCC#CC(=O)OC/C=C\CCl
InChIInChI=1S/C8H9ClO2/c1-2-5-8(10)11-7-4-3-6-9/h3-4H,6-7H2,1H3/b4-3-
InChIKeyBNYDNNSQXNNNMH-ARJAWSKDSA-N
MW172.61 g/mol
LogP1.35
Rot. Bonds3

About [(Z)-4-chlorobut-2-enyl] but-2-ynoate

[(Z)-4-chlorobut-2-enyl] but-2-ynoate (PubChem CID 11469341) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is [(Z)-4-chlorobut-2-enyl] but-2-ynoate.

Molecular Properties

Compound Name[(Z)-4-chlorobut-2-enyl] but-2-ynoate
PubChem CID11469341
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name[(Z)-4-chlorobut-2-enyl] but-2-ynoate
SMILESCC#CC(=O)OC/C=C\CCl
InChIInChI=1S/C8H9ClO2/c1-2-5-8(10)11-7-4-3-6-9/h3-4H,6-7H2,1H3/b4-3-
InChIKeyBNYDNNSQXNNNMH-ARJAWSKDSA-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

(2E)-4-chlorobut-2-en-1-yl acetate
CID 10964669
Dec-2-en-4,6-diynyl acetate
CID 78385189
Ethyl 4-chlorobut-2-enoate
CID 71354151
Dec-2-en-4,6,8-triynyl acetate
CID 179613
[(E)-dec-2-en-4,6-diynyl] acetate
CID 5318914
2-Decene-4,6,8-triyn-1-ol, acetate, (E)-
CID 6442396
(2E,8E)-2,8-Decadiene-4,6-diyn-1-ol acetate
CID 13845788
[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate
CID 14729084
Deca-2,8-dien-4,6-diynyl acetate
CID 71436340
[(2Z,8Z)-deca-2,8-dien-4,6-diynyl] acetate
CID 90470528
10-Acetyloxydeca-2,8-dien-4,6-diynyl acetate
CID 162987135
Trideca-2,12-dien-4,6,8,10-tetraynyl acetate
CID 163017451

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-chlorobut-2-enyl] but-2-ynoate?
The IUPAC name of [(Z)-4-chlorobut-2-enyl] but-2-ynoate (CID 11469341) is [(Z)-4-chlorobut-2-enyl] but-2-ynoate.
What is the SMILES notation for [(Z)-4-chlorobut-2-enyl] but-2-ynoate?
The canonical SMILES for [(Z)-4-chlorobut-2-enyl] but-2-ynoate is CC#CC(=O)OC/C=C\CCl.
What is the InChIKey of [(Z)-4-chlorobut-2-enyl] but-2-ynoate?
The InChIKey is BNYDNNSQXNNNMH-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-5-8(10)11-7-4-3-6-9/h3-4H,6-7H2,1H3/b4-3-.
What are the key properties of [(Z)-4-chlorobut-2-enyl] but-2-ynoate?
[(Z)-4-chlorobut-2-enyl] but-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)-4-chlorobut-2-enyl] but-2-ynoate is sourced from PubChem (CID 11469341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).