[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate

C12H16O4 — CID 10987894

IUPAC[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate
SMILESCCCC#CC(=O)OC/C=C\COC(C)=O
InChIInChI=1S/C12H16O4/c1-3-4-5-8-12(14)16-10-7-6-9-15-11(2)13/h6-7H,3-4,9-10H2,1-2H3/b7-6-
InChIKeyOWRPOWMIKAYDPE-SREVYHEPSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds5

About [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate

[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate (PubChem CID 10987894) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate.

Molecular Properties

Compound Name[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate
PubChem CID10987894
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate
SMILESCCCC#CC(=O)OC/C=C\COC(C)=O
InChIInChI=1S/C12H16O4/c1-3-4-5-8-12(14)16-10-7-6-9-15-11(2)13/h6-7H,3-4,9-10H2,1-2H3/b7-6-
InChIKeyOWRPOWMIKAYDPE-SREVYHEPSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(2Z)-but-2-ene-1,4-diyl diacetate
CID 643799
But-2-ene-1,4-diyl diacetate
CID 638131
2-Octynoic acid, 2-propen-1-yl ester
CID 155771
2-Butene-1,4-diol diacetate
CID 140402
Prop-2-enyl hept-2-ynoate
CID 249198
2-Nonynoic acid, 2-propen-1-yl ester
CID 166376
[(E)-dec-2-en-4,6-diynyl] 3-methylbut-2-enoate
CID 23757102
Dec-2-en-4,6-diynyl acetate
CID 78385189
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate?
The IUPAC name of [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate (CID 10987894) is [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate.
What is the SMILES notation for [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate?
The canonical SMILES for [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate is CCCC#CC(=O)OC/C=C\COC(C)=O.
What is the InChIKey of [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate?
The InChIKey is OWRPOWMIKAYDPE-SREVYHEPSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-8-12(14)16-10-7-6-9-15-11(2)13/h6-7H,3-4,9-10H2,1-2H3/b7-6-.
What are the key properties of [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate?
[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate is sourced from PubChem (CID 10987894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).