bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate

C22H34O4 — CID 101305814

IUPACbis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate
SMILESCCC/C=C/CCOC(=O)C1=C(C(=O)OCC/C=C/CCC)CCCC1
InChIInChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h7-10H,3-6,11-18H2,1-2H3/b9-7+,10-8+
InChIKeyRYSROEJUZNBJIN-FIFLTTCUSA-N
MW362.51 g/mol
LogP5.44
Rot. Bonds12

About bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate

bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate (PubChem CID 101305814) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate
PubChem CID101305814
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate
SMILESCCC/C=C/CCOC(=O)C1=C(C(=O)OCC/C=C/CCC)CCCC1
InChIInChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h7-10H,3-6,11-18H2,1-2H3/b9-7+,10-8+
InChIKeyRYSROEJUZNBJIN-FIFLTTCUSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-hex-1-enyl] cyclohexene-1,2-dicarboxylate
CID 101305786
[(3Z,14Z)-octadeca-3,14-dienyl] acetate
CID 5363264
hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
CID 54362657
2-(2-prop-2-enoyloxyethoxycarbonyl)cyclopentene-1-carboxylic acid
CID 58454404
[(E)-hept-3-enyl] pentacosanoate
CID 102118785
bis(hex-3-enyl) propanedioate
CID 54313444
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
[(Z)-hept-3-enyl] acetate;nona-2,6-dien-1-ol
CID 134303237
1-O-decyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697820
1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697881

Frequently Asked Questions

What is the IUPAC name of bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate?
The IUPAC name of bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate (CID 101305814) is bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate.
What is the SMILES notation for bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate?
The canonical SMILES for bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate is CCC/C=C/CCOC(=O)C1=C(C(=O)OCC/C=C/CCC)CCCC1.
What is the InChIKey of bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate?
The InChIKey is RYSROEJUZNBJIN-FIFLTTCUSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h7-10H,3-6,11-18H2,1-2H3/b9-7+,10-8+.
What are the key properties of bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate?
bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hept-3-enyl] cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 101305814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).