bis(hexa-1,5-dien-3-yl) pentanedioate

C17H24O4 — CID 91697716

IUPACbis(hexa-1,5-dien-3-yl) pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C=C)CC=C
InChIInChI=1S/C17H24O4/c1-5-10-14(7-3)20-16(18)12-9-13-17(19)21-15(8-4)11-6-2/h5-8,14-15H,1-4,9-13H2
InChIKeyQLLHSTAIPKHPMR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.50
Rot. Bonds12

About bis(hexa-1,5-dien-3-yl) pentanedioate

bis(hexa-1,5-dien-3-yl) pentanedioate (PubChem CID 91697716) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is bis(hexa-1,5-dien-3-yl) pentanedioate.

Molecular Properties

Compound Namebis(hexa-1,5-dien-3-yl) pentanedioate
PubChem CID91697716
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namebis(hexa-1,5-dien-3-yl) pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C=C)CC=C
InChIInChI=1S/C17H24O4/c1-5-10-14(7-3)20-16(18)12-9-13-17(19)21-15(8-4)11-6-2/h5-8,14-15H,1-4,9-13H2
InChIKeyQLLHSTAIPKHPMR-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(hexa-1,5-dien-3-yl) pentanedioate?
The IUPAC name of bis(hexa-1,5-dien-3-yl) pentanedioate (CID 91697716) is bis(hexa-1,5-dien-3-yl) pentanedioate.
What is the SMILES notation for bis(hexa-1,5-dien-3-yl) pentanedioate?
The canonical SMILES for bis(hexa-1,5-dien-3-yl) pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OC(C=C)CC=C.
What is the InChIKey of bis(hexa-1,5-dien-3-yl) pentanedioate?
The InChIKey is QLLHSTAIPKHPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-10-14(7-3)20-16(18)12-9-13-17(19)21-15(8-4)11-6-2/h5-8,14-15H,1-4,9-13H2.
What are the key properties of bis(hexa-1,5-dien-3-yl) pentanedioate?
bis(hexa-1,5-dien-3-yl) pentanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexa-1,5-dien-3-yl) pentanedioate is sourced from PubChem (CID 91697716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).