dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate

C14H18O6 — CID 10446492

IUPACdimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O6/c1-5-8-14(12(16)18-3,13(17)19-4)9-6-7-10-20-11(2)15/h1,6-7H,8-10H2,2-4H3/b7-6-
InChIKeyXZHBTJKPQXBXOD-SREVYHEPSA-N
MW282.29 g/mol
LogP0.85
Rot. Bonds7

About dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 10446492) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID10446492
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O6/c1-5-8-14(12(16)18-3,13(17)19-4)9-6-7-10-20-11(2)15/h1,6-7H,8-10H2,2-4H3/b7-6-
InChIKeyXZHBTJKPQXBXOD-SREVYHEPSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
Diethyl 2-allyl-2-(prop-2-ynyl)malonate
CID 10988319
Dimethyl 2-(3-methyl-2-butenyl)-2-(2-propynyl)malonate
CID 11276454
diethyl 2-allyl-2-((2E)-2-butenyl)malonate
CID 13290728

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate (CID 10446492) is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is XZHBTJKPQXBXOD-SREVYHEPSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-8-14(12(16)18-3,13(17)19-4)9-6-7-10-20-11(2)15/h1,6-7H,8-10H2,2-4H3/b7-6-.
What are the key properties of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 282.29 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 10446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).