bis(4-methylpent-3-enyl) propanedioate

C15H24O4 — CID 139797533

IUPACbis(4-methylpent-3-enyl) propanedioate
SMILESCC(C)=CCCOC(=O)CC(=O)OCCC=C(C)C
InChIInChI=1S/C15H24O4/c1-12(2)7-5-9-18-14(16)11-15(17)19-10-6-8-13(3)4/h7-8H,5-6,9-11H2,1-4H3
InChIKeyXUSDVICZTSQCMI-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.18
Rot. Bonds8

About bis(4-methylpent-3-enyl) propanedioate

bis(4-methylpent-3-enyl) propanedioate (PubChem CID 139797533) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is bis(4-methylpent-3-enyl) propanedioate.

Molecular Properties

Compound Namebis(4-methylpent-3-enyl) propanedioate
PubChem CID139797533
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namebis(4-methylpent-3-enyl) propanedioate
SMILESCC(C)=CCCOC(=O)CC(=O)OCCC=C(C)C
InChIInChI=1S/C15H24O4/c1-12(2)7-5-9-18-14(16)11-15(17)19-10-6-8-13(3)4/h7-8H,5-6,9-11H2,1-4H3
InChIKeyXUSDVICZTSQCMI-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylpent-3-enyl) propanedioate?
The IUPAC name of bis(4-methylpent-3-enyl) propanedioate (CID 139797533) is bis(4-methylpent-3-enyl) propanedioate.
What is the SMILES notation for bis(4-methylpent-3-enyl) propanedioate?
The canonical SMILES for bis(4-methylpent-3-enyl) propanedioate is CC(C)=CCCOC(=O)CC(=O)OCCC=C(C)C.
What is the InChIKey of bis(4-methylpent-3-enyl) propanedioate?
The InChIKey is XUSDVICZTSQCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-12(2)7-5-9-18-14(16)11-15(17)19-10-6-8-13(3)4/h7-8H,5-6,9-11H2,1-4H3.
What are the key properties of bis(4-methylpent-3-enyl) propanedioate?
bis(4-methylpent-3-enyl) propanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpent-3-enyl) propanedioate is sourced from PubChem (CID 139797533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).