dimethyl (E)-2-benzyloct-2-enedioate

C17H22O4 — CID 134955022

IUPACdimethyl (E)-2-benzyloct-2-enedioate
SMILESCOC(=O)CCCC/C=C(\Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H22O4/c1-20-16(18)12-8-4-7-11-15(17(19)21-2)13-14-9-5-3-6-10-14/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3/b15-11+
InChIKeyYTAGKJIGEGAUBZ-RVDMUPIBSA-N
MW290.36 g/mol
LogP3.06
Rot. Bonds8

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

dimethyl (E)-2-benzyloct-2-enedioate (PubChem CID 134955022) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is dimethyl (E)-2-benzyloct-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-benzyloct-2-enedioate
PubChem CID134955022
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namedimethyl (E)-2-benzyloct-2-enedioate
SMILESCOC(=O)CCCC/C=C(\Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H22O4/c1-20-16(18)12-8-4-7-11-15(17(19)21-2)13-14-9-5-3-6-10-14/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3/b15-11+
InChIKeyYTAGKJIGEGAUBZ-RVDMUPIBSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.06
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 (E)-2-benzyloct-2-enoate
CID 11010254
methyl 8,8-diphenyloct-7-enoate
CID 13104337
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
methyl 8-phenyloct-5-enoate
CID 54063432
methyl (E)-8-phenyloct-4-enoate
CID 167272629
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
CID 172801156
CID 172801156
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-benzyloct-2-enedioate?
The IUPAC name of dimethyl (E)-2-benzyloct-2-enedioate (CID 134955022) is dimethyl (E)-2-benzyloct-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-benzyloct-2-enedioate?
The canonical SMILES for dimethyl (E)-2-benzyloct-2-enedioate is COC(=O)CCCC/C=C(\Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-benzyloct-2-enedioate?
The InChIKey is YTAGKJIGEGAUBZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H22O4/c1-20-16(18)12-8-4-7-11-15(17(19)21-2)13-14-9-5-3-6-10-14/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3/b15-11+.
What are the key properties of dimethyl (E)-2-benzyloct-2-enedioate?
dimethyl (E)-2-benzyloct-2-enedioate has a molecular weight of 290.36 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-benzyloct-2-enedioate is sourced from PubChem (CID 134955022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).