dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate

C14H22O6 — CID 101109395

IUPACdimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate
SMILESC/C=C/[C@@H](OC(=O)CCC)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O6/c1-6-8-10(20-11(15)9-7-2)14(3,12(16)18-4)13(17)19-5/h6,8,10H,7,9H2,1-5H3/b8-6+/t10-/m1/s1
InChIKeyWNTCBUBGSCPGSY-QEHWCHDUSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds7

About dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate

dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate (PubChem CID 101109395) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate
PubChem CID101109395
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate
SMILESC/C=C/[C@@H](OC(=O)CCC)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O6/c1-6-8-10(20-11(15)9-7-2)14(3,12(16)18-4)13(17)19-5/h6,8,10H,7,9H2,1-5H3/b8-6+/t10-/m1/s1
InChIKeyWNTCBUBGSCPGSY-QEHWCHDUSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.63
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'}

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Related Compounds

dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
butanoyl (E)-2-methylpent-3-eneperoxoate
CID 140796411
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
methyl butanoate;tetrahydrochloride
CID 173289582
chromium;methyl butanoate
CID 174781983
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
CID 171374935
CID 171374935
2-sulfanylpropan-2-yl butanoate
CID 142081562
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate (CID 101109395) is dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate is C/C=C/[C@@H](OC(=O)CCC)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate?
The InChIKey is WNTCBUBGSCPGSY-QEHWCHDUSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-8-10(20-11(15)9-7-2)14(3,12(16)18-4)13(17)19-5/h6,8,10H,7,9H2,1-5H3/b8-6+/t10-/m1/s1.
What are the key properties of dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate?
dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-1-butanoyloxybut-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 101109395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).