bis(pent-4-en-2-yl) hexanedioate

C16H26O4 — CID 91713875

IUPACbis(pent-4-en-2-yl) hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OC(C)CC=C
InChIInChI=1S/C16H26O4/c1-5-9-13(3)19-15(17)11-7-8-12-16(18)20-14(4)10-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3
InChIKeyDVDZMSVFHVJCEH-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds11

About bis(pent-4-en-2-yl) hexanedioate

bis(pent-4-en-2-yl) hexanedioate (PubChem CID 91713875) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(pent-4-en-2-yl) hexanedioate.

Molecular Properties

Compound Namebis(pent-4-en-2-yl) hexanedioate
PubChem CID91713875
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(pent-4-en-2-yl) hexanedioate
SMILESC=CCC(C)OC(=O)CCCCC(=O)OC(C)CC=C
InChIInChI=1S/C16H26O4/c1-5-9-13(3)19-15(17)11-7-8-12-16(18)20-14(4)10-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3
InChIKeyDVDZMSVFHVJCEH-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
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-en-2-yl) hexanedioate?
The IUPAC name of bis(pent-4-en-2-yl) hexanedioate (CID 91713875) is bis(pent-4-en-2-yl) hexanedioate.
What is the SMILES notation for bis(pent-4-en-2-yl) hexanedioate?
The canonical SMILES for bis(pent-4-en-2-yl) hexanedioate is C=CCC(C)OC(=O)CCCCC(=O)OC(C)CC=C.
What is the InChIKey of bis(pent-4-en-2-yl) hexanedioate?
The InChIKey is DVDZMSVFHVJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-9-13(3)19-15(17)11-7-8-12-16(18)20-14(4)10-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3.
What are the key properties of bis(pent-4-en-2-yl) hexanedioate?
bis(pent-4-en-2-yl) hexanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pent-4-en-2-yl) hexanedioate is sourced from PubChem (CID 91713875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).