dimethyl (E)-2-pentylbut-2-enedioate

C11H18O4 — CID 15877494

IUPACdimethyl (E)-2-pentylbut-2-enedioate
SMILESCCCCC/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-5-6-7-9(11(13)15-3)8-10(12)14-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyDSTUMLDRRMSBNY-CMDGGOBGSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds6

About dimethyl (E)-2-pentylbut-2-enedioate

dimethyl (E)-2-pentylbut-2-enedioate (PubChem CID 15877494) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl (E)-2-pentylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-pentylbut-2-enedioate
PubChem CID15877494
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl (E)-2-pentylbut-2-enedioate
SMILESCCCCC/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-5-6-7-9(11(13)15-3)8-10(12)14-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyDSTUMLDRRMSBNY-CMDGGOBGSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
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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Related Compounds

methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl (Z)-3-iodooct-2-enoate
CID 6421671
methyl 2-pentylidenehexadecanoate
CID 174821215
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
methyl 3-iodohept-2-enoate
CID 71346581
methyl (Z)-2-butylhept-2-enoate
CID 11550182
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-pentylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-pentylbut-2-enedioate (CID 15877494) is dimethyl (E)-2-pentylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-pentylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-pentylbut-2-enedioate is CCCCC/C(=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-pentylbut-2-enedioate?
The InChIKey is DSTUMLDRRMSBNY-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-6-7-9(11(13)15-3)8-10(12)14-2/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of dimethyl (E)-2-pentylbut-2-enedioate?
dimethyl (E)-2-pentylbut-2-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-pentylbut-2-enedioate is sourced from PubChem (CID 15877494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).