1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate

C23H34O8 — CID 25194278

IUPAC1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate
SMILESCCOC(=O)/C=C\C(=C\C(=C\COC1CCCCO1)COC1CCCCO1)C(=O)OC
InChIInChI=1S/C23H34O8/c1-3-27-20(24)11-10-19(23(25)26-2)16-18(17-31-22-9-5-7-14-29-22)12-15-30-21-8-4-6-13-28-21/h10-12,16,21-22H,3-9,13-15,17H2,1-2H3/b11-10-,18-12-,19-16-
InChIKeyOJWXSHXLUGNGRL-JUSGJKDQSA-N
MW438.52 g/mol
LogP3.22
Rot. Bonds11

About 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate

1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate (PubChem CID 25194278) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate
PubChem CID25194278
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate
SMILESCCOC(=O)/C=C\C(=C\C(=C\COC1CCCCO1)COC1CCCCO1)C(=O)OC
InChIInChI=1S/C23H34O8/c1-3-27-20(24)11-10-19(23(25)26-2)16-18(17-31-22-9-5-7-14-29-22)12-15-30-21-8-4-6-13-28-21/h10-12,16,21-22H,3-9,13-15,17H2,1-2H3/b11-10-,18-12-,19-16-
InChIKeyOJWXSHXLUGNGRL-JUSGJKDQSA-N
XLogP3.22
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate with MolForge

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Related Compounds

ethyl (Z)-4-[(2R)-oxan-2-yl]oxybut-2-enoate
CID 129386524
ethyl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 15839787
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
(E)-2-bromo-4-(oxan-2-yloxy)but-2-enoic acid
CID 87487170
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate
CID 10528033
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
methyl (Z)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-(oxan-2-yloxy)but-2-enoate
CID 10992130
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate (CID 25194278) is 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate is CCOC(=O)/C=C\C(=C\C(=C\COC1CCCCO1)COC1CCCCO1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate?
The InChIKey is OJWXSHXLUGNGRL-JUSGJKDQSA-N. The full InChI is InChI=1S/C23H34O8/c1-3-27-20(24)11-10-19(23(25)26-2)16-18(17-31-22-9-5-7-14-29-22)12-15-30-21-8-4-6-13-28-21/h10-12,16,21-22H,3-9,13-15,17H2,1-2H3/b11-10-,18-12-,19-16-.
What are the key properties of 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate?
1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate has a molecular weight of 438.52 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (Z,4Z)-4-[(Z)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)but-2-enylidene]pent-2-enedioate is sourced from PubChem (CID 25194278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).