bis(pent-4-enyl) hexanedioate

C16H26O4 — CID 91694431

IUPACbis(pent-4-enyl) hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCCC=C
InChIInChI=1S/C16H26O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-4H,1-2,5-14H2
InChIKeyATARNRXKSIAJEH-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds13

About bis(pent-4-enyl) hexanedioate

bis(pent-4-enyl) hexanedioate (PubChem CID 91694431) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(pent-4-enyl) hexanedioate.

Molecular Properties

Compound Namebis(pent-4-enyl) hexanedioate
PubChem CID91694431
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(pent-4-enyl) hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCCC=C
InChIInChI=1S/C16H26O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-4H,1-2,5-14H2
InChIKeyATARNRXKSIAJEH-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of bis(pent-4-enyl) hexanedioate?
The IUPAC name of bis(pent-4-enyl) hexanedioate (CID 91694431) is bis(pent-4-enyl) hexanedioate.
What is the SMILES notation for bis(pent-4-enyl) hexanedioate?
The canonical SMILES for bis(pent-4-enyl) hexanedioate is C=CCCCOC(=O)CCCCC(=O)OCCCC=C.
What is the InChIKey of bis(pent-4-enyl) hexanedioate?
The InChIKey is ATARNRXKSIAJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-4H,1-2,5-14H2.
What are the key properties of bis(pent-4-enyl) hexanedioate?
bis(pent-4-enyl) hexanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pent-4-enyl) hexanedioate is sourced from PubChem (CID 91694431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).