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

C15H20O6 — CID 11380909

IUPACdimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H20O6/c1-5-6-9-15(13(17)19-3,14(18)20-4)10-7-8-11-21-12(2)16/h7-8H,9-11H2,1-4H3/b8-7-
InChIKeyBNEBXKUHLSXXOT-FPLPWBNLSA-N
MW296.32 g/mol
LogP1.24
Rot. Bonds7

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

dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate (PubChem CID 11380909) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
PubChem CID11380909
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(C/C=C\COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H20O6/c1-5-6-9-15(13(17)19-3,14(18)20-4)10-7-8-11-21-12(2)16/h7-8H,9-11H2,1-4H3/b8-7-
InChIKeyBNEBXKUHLSXXOT-FPLPWBNLSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.24
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

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
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
Diethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate
CID 11391526
Diethyl 2-hept-2-ynyl-2-prop-2-enylpropanedioate
CID 11695018

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate (CID 11380909) is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate is CC#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-but-2-ynylpropanedioate?
The InChIKey is BNEBXKUHLSXXOT-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-6-9-15(13(17)19-3,14(18)20-4)10-7-8-11-21-12(2)16/h7-8H,9-11H2,1-4H3/b8-7-.
What are the key properties of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate?
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate has a molecular weight of 296.32 g/mol, XLogP of 1.24, 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-but-2-ynylpropanedioate is sourced from PubChem (CID 11380909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).