bis(2-octa-2,7-dienoxyethyl) but-2-enedioate

C24H36O6 — CID 91193780

IUPACbis(2-octa-2,7-dienoxyethyl) but-2-enedioate
SMILESC=CCCCC=CCOCCOC(=O)C=CC(=O)OCCOCC=CCCCC=C
InChIInChI=1S/C24H36O6/c1-3-5-7-9-11-13-17-27-19-21-29-23(25)15-16-24(26)30-22-20-28-18-14-12-10-8-6-4-2/h3-4,11-16H,1-2,5-10,17-22H2
InChIKeySBEVJXDGYYIKIB-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.49
Rot. Bonds20

About bis(2-octa-2,7-dienoxyethyl) but-2-enedioate

bis(2-octa-2,7-dienoxyethyl) but-2-enedioate (PubChem CID 91193780) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is bis(2-octa-2,7-dienoxyethyl) but-2-enedioate.

Molecular Properties

Compound Namebis(2-octa-2,7-dienoxyethyl) but-2-enedioate
PubChem CID91193780
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Namebis(2-octa-2,7-dienoxyethyl) but-2-enedioate
SMILESC=CCCCC=CCOCCOC(=O)C=CC(=O)OCCOCC=CCCCC=C
InChIInChI=1S/C24H36O6/c1-3-5-7-9-11-13-17-27-19-21-29-23(25)15-16-24(26)30-22-20-28-18-14-12-10-8-6-4-2/h3-4,11-16H,1-2,5-10,17-22H2
InChIKeySBEVJXDGYYIKIB-UHFFFAOYSA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6E)-8-(2-methoxyethoxy)octa-1,6-diene
CID 11344418
2-[2-[2-[2-(2-octa-2,7-dienoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 87170296
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
9-nona-2,8-dienoxynona-1,7-diene
CID 174408599
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
ethyl (E)-4-but-3-enoxybut-2-enoate
CID 80545662
bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)
CID 87836311
octa-2,7-dienyl butanoate
CID 154129368
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
dodeca-1,6,11-triene
CID 548864

Frequently Asked Questions

What is the IUPAC name of bis(2-octa-2,7-dienoxyethyl) but-2-enedioate?
The IUPAC name of bis(2-octa-2,7-dienoxyethyl) but-2-enedioate (CID 91193780) is bis(2-octa-2,7-dienoxyethyl) but-2-enedioate.
What is the SMILES notation for bis(2-octa-2,7-dienoxyethyl) but-2-enedioate?
The canonical SMILES for bis(2-octa-2,7-dienoxyethyl) but-2-enedioate is C=CCCCC=CCOCCOC(=O)C=CC(=O)OCCOCC=CCCCC=C.
What is the InChIKey of bis(2-octa-2,7-dienoxyethyl) but-2-enedioate?
The InChIKey is SBEVJXDGYYIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-3-5-7-9-11-13-17-27-19-21-29-23(25)15-16-24(26)30-22-20-28-18-14-12-10-8-6-4-2/h3-4,11-16H,1-2,5-10,17-22H2.
What are the key properties of bis(2-octa-2,7-dienoxyethyl) but-2-enedioate?
bis(2-octa-2,7-dienoxyethyl) but-2-enedioate has a molecular weight of 420.55 g/mol, XLogP of 4.49, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octa-2,7-dienoxyethyl) but-2-enedioate is sourced from PubChem (CID 91193780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).