dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate

C13H16O4 — CID 142221710

IUPACdimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate
SMILESC=CC(=C/C)/C=C(\C(=C)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O4/c1-6-10(7-2)8-11(13(15)17-5)9(3)12(14)16-4/h6-8H,1,3H2,2,4-5H3/b10-7-,11-8+
InChIKeyUKLSKWGNPWHDGZ-BDLVGCLISA-N
MW236.27 g/mol
LogP1.95
Rot. Bonds5

About dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate

dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate (PubChem CID 142221710) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate
PubChem CID142221710
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namedimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate
SMILESC=CC(=C/C)/C=C(\C(=C)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O4/c1-6-10(7-2)8-11(13(15)17-5)9(3)12(14)16-4/h6-8H,1,3H2,2,4-5H3/b10-7-,11-8+
InChIKeyUKLSKWGNPWHDGZ-BDLVGCLISA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.95
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

ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate
CID 144841821
methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
hydron;2-methoxycarbonylprop-2-enoic acid
CID 174487100
dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate
CID 145160134
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
CID 86748634
(3E,5Z)-5-ethenylhepta-1,3,5-triene-2,3-diamine
CID 163766280
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
methyl 2-methylprop-2-enoate;tetrakis(prop-2-enoate);silicon(4+)
CID 157143230
methyl 2-methylidenebut-3-enoate;(E)-pent-2-ene
CID 145190703

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate?
The IUPAC name of dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate (CID 142221710) is dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate?
The canonical SMILES for dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate is C=CC(=C/C)/C=C(\C(=C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate?
The InChIKey is UKLSKWGNPWHDGZ-BDLVGCLISA-N. The full InChI is InChI=1S/C13H16O4/c1-6-10(7-2)8-11(13(15)17-5)9(3)12(14)16-4/h6-8H,1,3H2,2,4-5H3/b10-7-,11-8+.
What are the key properties of dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate?
dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate has a molecular weight of 236.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[(Z)-2-ethenylbut-2-enylidene]-3-methylidenebutanedioate is sourced from PubChem (CID 142221710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).