dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate

C12H18O4 — CID 101454159

IUPACdimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
SMILES[2H]/C=C(CCCC)/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-6-7-9(2)10(12(14)16-4)8-11(13)15-3/h8H,2,5-7H2,1,3-4H3/b10-8+/i2D/b9-2+,10-8+
InChIKeyPWYUKUFFUHLOIM-YJLBIWAPSA-N
MW227.28 g/mol
LogP2.01
Rot. Bonds6

About dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate

dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate (PubChem CID 101454159) has the molecular formula C12H18O4 and a molecular weight of 227.28 g/mol. Its IUPAC name is dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
PubChem CID101454159
Molecular FormulaC12H18O4
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Namedimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
SMILES[2H]/C=C(CCCC)/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-6-7-9(2)10(12(14)16-4)8-11(13)15-3/h8H,2,5-7H2,1,3-4H3/b10-8+/i2D/b9-2+,10-8+
InChIKeyPWYUKUFFUHLOIM-YJLBIWAPSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 15877494
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methyl (Z)-3-methoxyoct-2-enoate
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methyl 3-hydroxyoct-2-enoate
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3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid
CID 87175250
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate (CID 101454159) is dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate is [2H]/C=C(CCCC)/C(=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate?
The InChIKey is PWYUKUFFUHLOIM-YJLBIWAPSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6-7-9(2)10(12(14)16-4)8-11(13)15-3/h8H,2,5-7H2,1,3-4H3/b10-8+/i2D/b9-2+,10-8+.
What are the key properties of dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate?
dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate has a molecular weight of 227.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate is sourced from PubChem (CID 101454159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).