bis(4-ethoxybutyl) (Z)-but-2-enedioate

C16H28O6 — CID 87899357

IUPACbis(4-ethoxybutyl) (Z)-but-2-enedioate
SMILESCCOCCCCOC(=O)/C=C\C(=O)OCCCCOCC
InChIInChI=1S/C16H28O6/c1-3-19-11-5-7-13-21-15(17)9-10-16(18)22-14-8-6-12-20-4-2/h9-10H,3-8,11-14H2,1-2H3/b10-9-
InChIKeyKYRCYNDUIXWDOH-KTKRTIGZSA-N
MW316.39 g/mol
LogP2.26
Rot. Bonds14

About bis(4-ethoxybutyl) (Z)-but-2-enedioate

bis(4-ethoxybutyl) (Z)-but-2-enedioate (PubChem CID 87899357) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is bis(4-ethoxybutyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-ethoxybutyl) (Z)-but-2-enedioate
PubChem CID87899357
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namebis(4-ethoxybutyl) (Z)-but-2-enedioate
SMILESCCOCCCCOC(=O)/C=C\C(=O)OCCCCOCC
InChIInChI=1S/C16H28O6/c1-3-19-11-5-7-13-21-15(17)9-10-16(18)22-14-8-6-12-20-4-2/h9-10H,3-8,11-14H2,1-2H3/b10-9-
InChIKeyKYRCYNDUIXWDOH-KTKRTIGZSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.26
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'}

Analyze bis(4-ethoxybutyl) (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-ethoxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 22918013
6-ethoxyhexyl prop-2-enoate
CID 88877184
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
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

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxybutyl) (Z)-but-2-enedioate?
The IUPAC name of bis(4-ethoxybutyl) (Z)-but-2-enedioate (CID 87899357) is bis(4-ethoxybutyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(4-ethoxybutyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(4-ethoxybutyl) (Z)-but-2-enedioate is CCOCCCCOC(=O)/C=C\C(=O)OCCCCOCC.
What is the InChIKey of bis(4-ethoxybutyl) (Z)-but-2-enedioate?
The InChIKey is KYRCYNDUIXWDOH-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H28O6/c1-3-19-11-5-7-13-21-15(17)9-10-16(18)22-14-8-6-12-20-4-2/h9-10H,3-8,11-14H2,1-2H3/b10-9-.
What are the key properties of bis(4-ethoxybutyl) (Z)-but-2-enedioate?
bis(4-ethoxybutyl) (Z)-but-2-enedioate has a molecular weight of 316.39 g/mol, XLogP of 2.26, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxybutyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87899357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).