dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate

C21H38O4 — CID 11089547

IUPACdimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(23)25-4)18(2)20(22)24-3/h5-17H2,1-4H3/b19-18-
InChIKeyXENSWLHXQZQSTO-HNENSFHCSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds15

About dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate

dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate (PubChem CID 11089547) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate
PubChem CID11089547
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namedimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(23)25-4)18(2)20(22)24-3/h5-17H2,1-4H3/b19-18-
InChIKeyXENSWLHXQZQSTO-HNENSFHCSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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-methyl-3-tetradecylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate (CID 11089547) is dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate is CCCCCCCCCCCCCC/C(C(=O)OC)=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate?
The InChIKey is XENSWLHXQZQSTO-HNENSFHCSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(23)25-4)18(2)20(22)24-3/h5-17H2,1-4H3/b19-18-.
What are the key properties of dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate?
dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methyl-3-tetradecylbut-2-enedioate is sourced from PubChem (CID 11089547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).