bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate

C32H56O6 — CID 54261110

IUPACbis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
SMILESCCCCCCCCCC1OC1CCCOC(=O)C=CC(=O)OCCCC1OC1CCCCCCCCC
InChIInChI=1S/C32H56O6/c1-3-5-7-9-11-13-15-19-27-29(37-27)21-17-25-35-31(33)23-24-32(34)36-26-18-22-30-28(38-30)20-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3
InChIKeyRDOMDUINQPMCSQ-UHFFFAOYSA-N
MW536.79 g/mol
LogP8.01
Rot. Bonds26

About bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate

bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate (PubChem CID 54261110) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate.

Molecular Properties

Compound Namebis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
PubChem CID54261110
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Namebis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
SMILESCCCCCCCCCC1OC1CCCOC(=O)C=CC(=O)OCCCC1OC1CCCCCCCCC
InChIInChI=1S/C32H56O6/c1-3-5-7-9-11-13-15-19-27-29(37-27)21-17-25-35-31(33)23-24-32(34)36-26-18-22-30-28(38-30)20-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3
InChIKeyRDOMDUINQPMCSQ-UHFFFAOYSA-N
XLogP8.01
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 58.01
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate?
The IUPAC name of bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate (CID 54261110) is bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate.
What is the SMILES notation for bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate?
The canonical SMILES for bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate is CCCCCCCCCC1OC1CCCOC(=O)C=CC(=O)OCCCC1OC1CCCCCCCCC.
What is the InChIKey of bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate?
The InChIKey is RDOMDUINQPMCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O6/c1-3-5-7-9-11-13-15-19-27-29(37-27)21-17-25-35-31(33)23-24-32(34)36-26-18-22-30-28(38-30)20-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3.
What are the key properties of bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate?
bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate has a molecular weight of 536.79 g/mol, XLogP of 8.01, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate is sourced from PubChem (CID 54261110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).