dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate

C19H34O4 — CID 10853599

IUPACdimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
SMILESCCCCCCCCCCCC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C19H34O4/c1-5-6-7-8-9-10-11-12-13-14-15-17(19(21)23-4)16(2)18(20)22-3/h5-15H2,1-4H3/b17-16-
InChIKeyISFLKBYMAKLAOX-MSUUIHNZSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds13

About dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate

dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate (PubChem CID 10853599) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
PubChem CID10853599
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namedimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
SMILESCCCCCCCCCCCC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C19H34O4/c1-5-6-7-8-9-10-11-12-13-14-15-17(19(21)23-4)16(2)18(20)22-3/h5-15H2,1-4H3/b17-16-
InChIKeyISFLKBYMAKLAOX-MSUUIHNZSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate (CID 10853599) is dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate is CCCCCCCCCCCC/C(C(=O)OC)=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate?
The InChIKey is ISFLKBYMAKLAOX-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-6-7-8-9-10-11-12-13-14-15-17(19(21)23-4)16(2)18(20)22-3/h5-15H2,1-4H3/b17-16-.
What are the key properties of dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate?
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate is sourced from PubChem (CID 10853599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).