dimethyl 2-ethyl-3-heptylbut-2-enedioate

C15H26O4 — CID 123502335

IUPACdimethyl 2-ethyl-3-heptylbut-2-enedioate
SMILESCCCCCCCC(C(=O)OC)=C(CC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-5-7-8-9-10-11-13(15(17)19-4)12(6-2)14(16)18-3/h5-11H2,1-4H3
InChIKeyOGDJXOWJJDPTOP-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds9

About dimethyl 2-ethyl-3-heptylbut-2-enedioate

dimethyl 2-ethyl-3-heptylbut-2-enedioate (PubChem CID 123502335) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is dimethyl 2-ethyl-3-heptylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-ethyl-3-heptylbut-2-enedioate
PubChem CID123502335
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namedimethyl 2-ethyl-3-heptylbut-2-enedioate
SMILESCCCCCCCC(C(=O)OC)=C(CC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-5-7-8-9-10-11-13(15(17)19-4)12(6-2)14(16)18-3/h5-11H2,1-4H3
InChIKeyOGDJXOWJJDPTOP-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
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

dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
methyl 2-ethyl-3-fluoronon-2-enoate
CID 174824255
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethyl-3-heptylbut-2-enedioate?
The IUPAC name of dimethyl 2-ethyl-3-heptylbut-2-enedioate (CID 123502335) is dimethyl 2-ethyl-3-heptylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-ethyl-3-heptylbut-2-enedioate?
The canonical SMILES for dimethyl 2-ethyl-3-heptylbut-2-enedioate is CCCCCCCC(C(=O)OC)=C(CC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethyl-3-heptylbut-2-enedioate?
The InChIKey is OGDJXOWJJDPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-8-9-10-11-13(15(17)19-4)12(6-2)14(16)18-3/h5-11H2,1-4H3.
What are the key properties of dimethyl 2-ethyl-3-heptylbut-2-enedioate?
dimethyl 2-ethyl-3-heptylbut-2-enedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-3-heptylbut-2-enedioate is sourced from PubChem (CID 123502335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).