(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C30H42O5 — CID 118443347

IUPAC(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
SMILESCc1cc(OC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)ccc1C(C)(C)C
InChIInChI=1S/C30H42O5/c1-19-17-22(13-14-23(19)28(3,4)5)33-25(31)15-12-21-16-20(2)26(24(18-21)29(6,7)8)34-27(32)35-30(9,10)11/h13-14,16-18H,12,15H2,1-11H3
InChIKeyLGTILSQARLTASX-UHFFFAOYSA-N
MW482.66 g/mol
LogP7.75
Rot. Bonds5

About (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 118443347) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

Compound Name(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
PubChem CID118443347
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
SMILESCc1cc(OC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)ccc1C(C)(C)C
InChIInChI=1S/C30H42O5/c1-19-17-22(13-14-23(19)28(3,4)5)33-25(31)15-12-21-16-20(2)26(24(18-21)29(6,7)8)34-27(32)35-30(9,10)11/h13-14,16-18H,12,15H2,1-11H3
InChIKeyLGTILSQARLTASX-UHFFFAOYSA-N
XLogP7.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118136778
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[3,5-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 159496519
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 159688861
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[2-[4-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxobutoxy]-3-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxymethyl]propyl] 3-[3-tert-butyl-5-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 135194048
[4-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]phenyl] 4-prop-2-enoyloxybenzoate
CID 59595664
tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate
CID 158061096
hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane
CID 145013155
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The IUPAC name of (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 118443347) is (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.
What is the SMILES notation for (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The canonical SMILES for (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is Cc1cc(OC(=O)CCc2cc(C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)ccc1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The InChIKey is LGTILSQARLTASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O5/c1-19-17-22(13-14-23(19)28(3,4)5)33-25(31)15-12-21-16-20(2)26(24(18-21)29(6,7)8)34-27(32)35-30(9,10)11/h13-14,16-18H,12,15H2,1-11H3.
What are the key properties of (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 482.66 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 118443347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).