[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate

C34H42O10 — CID 154952489

IUPAC[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
SMILESCCCC(=O)Oc1ccc(/C=C/c2cc(OC(=O)C[C@@H](C)OC(=O)CCC)cc(OC(=O)C[C@@H](C)OC(=O)CCC)c2)cc1
InChIInChI=1S/C34H42O10/c1-6-9-30(35)40-23(4)18-33(38)43-28-20-26(13-12-25-14-16-27(17-15-25)42-32(37)11-8-3)21-29(22-28)44-34(39)19-24(5)41-31(36)10-7-2/h12-17,20-24H,6-11,18-19H2,1-5H3/b13-12+/t23-,24-/m1/s1
InChIKeyZHGQLMXVUHONOL-ZRBKFCMDSA-N
MW610.70 g/mol
LogP6.62
Rot. Bonds17

About [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate

[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate (PubChem CID 154952489) has the molecular formula C34H42O10 and a molecular weight of 610.70 g/mol. Its IUPAC name is [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate.

Molecular Properties

Compound Name[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
PubChem CID154952489
Molecular FormulaC34H42O10
Molecular Weight610.70 g/mol
Exact Mass610.28
IUPAC Name[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
SMILESCCCC(=O)Oc1ccc(/C=C/c2cc(OC(=O)C[C@@H](C)OC(=O)CCC)cc(OC(=O)C[C@@H](C)OC(=O)CCC)c2)cc1
InChIInChI=1S/C34H42O10/c1-6-9-30(35)40-23(4)18-33(38)43-28-20-26(13-12-25-14-16-27(17-15-25)42-32(37)11-8-3)21-29(22-28)44-34(39)19-24(5)41-31(36)10-7-2/h12-17,20-24H,6-11,18-19H2,1-5H3/b13-12+/t23-,24-/m1/s1
InChIKeyZHGQLMXVUHONOL-ZRBKFCMDSA-N
XLogP6.62
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate 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-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate
CID 154944650
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
CID 137357041
[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305888
2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
CID 175007631
[2-oxo-6-[(E)-2-phenylethenyl]pyran-4-yl] butanoate
CID 5376076
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate?
The IUPAC name of [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate (CID 154952489) is [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate.
What is the SMILES notation for [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate?
The canonical SMILES for [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate is CCCC(=O)Oc1ccc(/C=C/c2cc(OC(=O)C[C@@H](C)OC(=O)CCC)cc(OC(=O)C[C@@H](C)OC(=O)CCC)c2)cc1.
What is the InChIKey of [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate?
The InChIKey is ZHGQLMXVUHONOL-ZRBKFCMDSA-N. The full InChI is InChI=1S/C34H42O10/c1-6-9-30(35)40-23(4)18-33(38)43-28-20-26(13-12-25-14-16-27(17-15-25)42-32(37)11-8-3)21-29(22-28)44-34(39)19-24(5)41-31(36)10-7-2/h12-17,20-24H,6-11,18-19H2,1-5H3/b13-12+/t23-,24-/m1/s1.
What are the key properties of [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate?
[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate has a molecular weight of 610.70 g/mol, XLogP of 6.62, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate is sourced from PubChem (CID 154952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).