[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate

C30H34O6 — CID 143485707

IUPAC[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate
SMILESCCC(COC(=O)C1=CCC(C)C=C1)(COC(=O)c1ccc(C)cc1)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C30H34O6/c1-5-30(18-34-27(31)24-12-6-21(2)7-13-24,19-35-28(32)25-14-8-22(3)9-15-25)20-36-29(33)26-16-10-23(4)11-17-26/h6-10,12-17,23H,5,11,18-20H2,1-4H3
InChIKeyHSFHPBDRJQDWGP-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.78
Rot. Bonds10

About [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate

[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate (PubChem CID 143485707) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate
PubChem CID143485707
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate
SMILESCCC(COC(=O)C1=CCC(C)C=C1)(COC(=O)c1ccc(C)cc1)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C30H34O6/c1-5-30(18-34-27(31)24-12-6-21(2)7-13-24,19-35-28(32)25-14-8-22(3)9-15-25)20-36-29(33)26-16-10-23(4)11-17-26/h6-10,12-17,23H,5,11,18-20H2,1-4H3
InChIKeyHSFHPBDRJQDWGP-UHFFFAOYSA-N
XLogP5.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate with MolForge

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Related Compounds

[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate
CID 170928665
ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate
CID 163757063
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
CID 143157473
ethyl benzoate;toluene
CID 23150750

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate?
The IUPAC name of [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate (CID 143485707) is [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate?
The canonical SMILES for [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate is CCC(COC(=O)C1=CCC(C)C=C1)(COC(=O)c1ccc(C)cc1)COC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate?
The InChIKey is HSFHPBDRJQDWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-5-30(18-34-27(31)24-12-6-21(2)7-13-24,19-35-28(32)25-14-8-22(3)9-15-25)20-36-29(33)26-16-10-23(4)11-17-26/h6-10,12-17,23H,5,11,18-20H2,1-4H3.
What are the key properties of [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate?
[2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate has a molecular weight of 490.60 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylbenzoyl)oxymethyl]-2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)oxymethyl]butyl] 4-methylbenzoate is sourced from PubChem (CID 143485707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).