dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate

C11H16O4 — CID 88960808

IUPACdimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
SMILESC/C=C\C(C(=O)OC)=C(/CC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7-9(11(13)15-4)8(6-2)10(12)14-3/h5,7H,6H2,1-4H3/b7-5-,9-8-
InChIKeyZCDYEBJSHRNDCZ-PJHABFGRSA-N
MW212.25 g/mol
LogP1.62
Rot. Bonds4

About dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate

dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate (PubChem CID 88960808) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
PubChem CID88960808
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namedimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
SMILESC/C=C\C(C(=O)OC)=C(/CC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7-9(11(13)15-4)8(6-2)10(12)14-3/h5,7H,6H2,1-4H3/b7-5-,9-8-
InChIKeyZCDYEBJSHRNDCZ-PJHABFGRSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.62
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

methyl (Z)-2-ethyl-3-(methylamino)pent-2-enoate
CID 146602633
methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143039873
methyl 4-amino-2-ethyl-3-methylbut-2-enoate
CID 174518319
formyl 2-ethyl-3-methylhexa-2,4-dienoate
CID 123659595
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
methyl 3-amino-2-ethylhex-2-enoate
CID 174974827
methyl 2,3-dimethylhexa-2,4-dienoate
CID 72585476
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
CID 175234887
ethyl (E)-but-2-enoate;methyl 2-methylprop-2-enoate
CID 18785000

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate (CID 88960808) is dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate is C/C=C\C(C(=O)OC)=C(/CC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate?
The InChIKey is ZCDYEBJSHRNDCZ-PJHABFGRSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7-9(11(13)15-4)8(6-2)10(12)14-3/h5,7H,6H2,1-4H3/b7-5-,9-8-.
What are the key properties of dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate?
dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate has a molecular weight of 212.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate is sourced from PubChem (CID 88960808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).