dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate

C12H18O6 — CID 10244228

IUPACdimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C(OC(C)=O)C(C)C
InChIInChI=1S/C12H18O6/c1-7(2)11(18-8(3)13)9(12(15)17-5)6-10(14)16-4/h6-7,11H,1-5H3/b9-6-
InChIKeyHCKBXWWEOCHWOW-TWGQIWQCSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds5

About dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate

dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate (PubChem CID 10244228) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate
PubChem CID10244228
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C(OC(C)=O)C(C)C
InChIInChI=1S/C12H18O6/c1-7(2)11(18-8(3)13)9(12(15)17-5)6-10(14)16-4/h6-7,11H,1-5H3/b9-6-
InChIKeyHCKBXWWEOCHWOW-TWGQIWQCSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Manshurolide
CID 14527198
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
4-Carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-)
CID 25203332
Neo-aristolactone
CID 5315198
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 101032442
5-(but-3-en-1-yl)-3-propylfuran-2(5H)-one
CID 139584592
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
(2R)-2-methyl-4-(3-methylbutyl)-2H-furan-5-one
CID 163043046
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781
Zrbiijnqslhraq-uhfffaoysa-
CID 11138069
5-methyl-3-propyl-2(5H)-furanone
CID 14116105

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate (CID 10244228) is dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)C(OC(C)=O)C(C)C.
What is the InChIKey of dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate?
The InChIKey is HCKBXWWEOCHWOW-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(2)11(18-8(3)13)9(12(15)17-5)6-10(14)16-4/h6-7,11H,1-5H3/b9-6-.
What are the key properties of dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate?
dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate has a molecular weight of 258.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 10244228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).