bis[(E)-hex-2-enyl] pentanedioate

C17H28O4 — CID 91707138

IUPACbis[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCC
InChIInChI=1S/C17H28O4/c1-3-5-7-9-14-20-16(18)12-11-13-17(19)21-15-10-8-6-4-2/h7-10H,3-6,11-15H2,1-2H3/b9-7+,10-8+
InChIKeyQIKFHQJUGTUNHO-FIFLTTCUSA-N
MW296.41 g/mol
LogP3.96
Rot. Bonds12

About bis[(E)-hex-2-enyl] pentanedioate

bis[(E)-hex-2-enyl] pentanedioate (PubChem CID 91707138) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is bis[(E)-hex-2-enyl] pentanedioate.

Molecular Properties

Compound Namebis[(E)-hex-2-enyl] pentanedioate
PubChem CID91707138
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namebis[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCC
InChIInChI=1S/C17H28O4/c1-3-5-7-9-14-20-16(18)12-11-13-17(19)21-15-10-8-6-4-2/h7-10H,3-6,11-15H2,1-2H3/b9-7+,10-8+
InChIKeyQIKFHQJUGTUNHO-FIFLTTCUSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
[(Z)-non-2-enyl] decanoate
CID 88564768
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91736587
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
hex-2-enyl hex-3-enoate
CID 71346528
[(Z)-pent-2-enyl] pentanoate
CID 5367937
[(E)-dec-2-enyl] butanoate
CID 91749795
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547

Frequently Asked Questions

What is the IUPAC name of bis[(E)-hex-2-enyl] pentanedioate?
The IUPAC name of bis[(E)-hex-2-enyl] pentanedioate (CID 91707138) is bis[(E)-hex-2-enyl] pentanedioate.
What is the SMILES notation for bis[(E)-hex-2-enyl] pentanedioate?
The canonical SMILES for bis[(E)-hex-2-enyl] pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OC/C=C/CCC.
What is the InChIKey of bis[(E)-hex-2-enyl] pentanedioate?
The InChIKey is QIKFHQJUGTUNHO-FIFLTTCUSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-7-9-14-20-16(18)12-11-13-17(19)21-15-10-8-6-4-2/h7-10H,3-6,11-15H2,1-2H3/b9-7+,10-8+.
What are the key properties of bis[(E)-hex-2-enyl] pentanedioate?
bis[(E)-hex-2-enyl] pentanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hex-2-enyl] pentanedioate is sourced from PubChem (CID 91707138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).