4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate

C20H30O9 — CID 54354439

IUPAC4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)OCCOCCOC(=O)C=CC(=O)OCCCC
InChIInChI=1S/C20H30O9/c1-3-5-11-26-17(21)7-9-19(23)28-15-13-25-14-16-29-20(24)10-8-18(22)27-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChIKeyUICPVZFDTYZAJF-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.89
Rot. Bonds16

About 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate

4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate (PubChem CID 54354439) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
PubChem CID54354439
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)OCCOCCOC(=O)C=CC(=O)OCCCC
InChIInChI=1S/C20H30O9/c1-3-5-11-26-17(21)7-9-19(23)28-15-13-25-14-16-29-20(24)10-8-18(22)27-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChIKeyUICPVZFDTYZAJF-UHFFFAOYSA-N
XLogP1.89
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate with MolForge

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Related Compounds

CID 57489595
CID 57489595
bis(2-octadecoxyethyl) (E)-but-2-enedioate
CID 175154746
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate?
The IUPAC name of 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate (CID 54354439) is 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate?
The canonical SMILES for 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate is CCCCOC(=O)C=CC(=O)OCCOCCOC(=O)C=CC(=O)OCCCC.
What is the InChIKey of 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate?
The InChIKey is UICPVZFDTYZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O9/c1-3-5-11-26-17(21)7-9-19(23)28-15-13-25-14-16-29-20(24)10-8-18(22)27-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3.
What are the key properties of 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate?
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate has a molecular weight of 414.45 g/mol, XLogP of 1.89, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate is sourced from PubChem (CID 54354439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).