bis(2-methylpropyl) butanedioate;prop-1-ene

C15H28O4 — CID 159366466

IUPACbis(2-methylpropyl) butanedioate;prop-1-ene
SMILESC=CC.CC(C)COC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C12H22O4.C3H6/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4;1-3-2/h9-10H,5-8H2,1-4H3;3H,1H2,2H3
InChIKeyLJEPMSWPKCRNMT-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.36
Rot. Bonds7

About bis(2-methylpropyl) butanedioate;prop-1-ene

bis(2-methylpropyl) butanedioate;prop-1-ene (PubChem CID 159366466) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is bis(2-methylpropyl) butanedioate;prop-1-ene.

Molecular Properties

Compound Namebis(2-methylpropyl) butanedioate;prop-1-ene
PubChem CID159366466
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namebis(2-methylpropyl) butanedioate;prop-1-ene
SMILESC=CC.CC(C)COC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C12H22O4.C3H6/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4;1-3-2/h9-10H,5-8H2,1-4H3;3H,1H2,2H3
InChIKeyLJEPMSWPKCRNMT-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.36
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(2-methylpropyl) butanedioate;prop-1-ene?
The IUPAC name of bis(2-methylpropyl) butanedioate;prop-1-ene (CID 159366466) is bis(2-methylpropyl) butanedioate;prop-1-ene.
What is the SMILES notation for bis(2-methylpropyl) butanedioate;prop-1-ene?
The canonical SMILES for bis(2-methylpropyl) butanedioate;prop-1-ene is C=CC.CC(C)COC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) butanedioate;prop-1-ene?
The InChIKey is LJEPMSWPKCRNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C3H6/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4;1-3-2/h9-10H,5-8H2,1-4H3;3H,1H2,2H3.
What are the key properties of bis(2-methylpropyl) butanedioate;prop-1-ene?
bis(2-methylpropyl) butanedioate;prop-1-ene has a molecular weight of 272.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) butanedioate;prop-1-ene is sourced from PubChem (CID 159366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).