bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate

C14H24O6 — CID 87221324

IUPACbis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate
SMILESCCCC/C(=C\C(=O)OCCCO)C(=O)OCCCO
InChIInChI=1S/C14H24O6/c1-2-3-6-12(14(18)20-10-5-8-16)11-13(17)19-9-4-7-15/h11,15-16H,2-10H2,1H3/b12-11+
InChIKeyBPNHOBYKDJIYLD-VAWYXSNFSA-N
MW288.34 g/mol
LogP0.95
Rot. Bonds11

About bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate

bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate (PubChem CID 87221324) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate.

Molecular Properties

Compound Namebis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate
PubChem CID87221324
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namebis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate
SMILESCCCC/C(=C\C(=O)OCCCO)C(=O)OCCCO
InChIInChI=1S/C14H24O6/c1-2-3-6-12(14(18)20-10-5-8-16)11-13(17)19-9-4-7-15/h11,15-16H,2-10H2,1H3/b12-11+
InChIKeyBPNHOBYKDJIYLD-VAWYXSNFSA-N
XLogP0.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate?
The IUPAC name of bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate (CID 87221324) is bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate.
What is the SMILES notation for bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate?
The canonical SMILES for bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate is CCCC/C(=C\C(=O)OCCCO)C(=O)OCCCO.
What is the InChIKey of bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate?
The InChIKey is BPNHOBYKDJIYLD-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H24O6/c1-2-3-6-12(14(18)20-10-5-8-16)11-13(17)19-9-4-7-15/h11,15-16H,2-10H2,1H3/b12-11+.
What are the key properties of bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate?
bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate has a molecular weight of 288.34 g/mol, XLogP of 0.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate is sourced from PubChem (CID 87221324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).