4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid

C27H34O8 — CID 70654079

IUPAC4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(CCC(=O)O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H34O8/c1-25(2,3)34-23(30)32-20-12-8-18(9-13-20)27(7,17-16-22(28)29)19-10-14-21(15-11-19)33-24(31)35-26(4,5)6/h8-15H,16-17H2,1-7H3,(H,28,29)
InChIKeyUFLAUQWFMCIXSV-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.49
Rot. Bonds7

About 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid

4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid (PubChem CID 70654079) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
PubChem CID70654079
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(CCC(=O)O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H34O8/c1-25(2,3)34-23(30)32-20-12-8-18(9-13-20)27(7,17-16-22(28)29)19-10-14-21(15-11-19)33-24(31)35-26(4,5)6/h8-15H,16-17H2,1-7H3,(H,28,29)
InChIKeyUFLAUQWFMCIXSV-UHFFFAOYSA-N
XLogP6.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
CID 101465913
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063
tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
CID 15375051
tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
CID 54207911
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid?
The IUPAC name of 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid (CID 70654079) is 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid.
What is the SMILES notation for 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid?
The canonical SMILES for 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid is CC(C)(C)OC(=O)Oc1ccc(C(C)(CCC(=O)O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid?
The InChIKey is UFLAUQWFMCIXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-25(2,3)34-23(30)32-20-12-8-18(9-13-20)27(7,17-16-22(28)29)19-10-14-21(15-11-19)33-24(31)35-26(4,5)6/h8-15H,16-17H2,1-7H3,(H,28,29).
What are the key properties of 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid?
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid has a molecular weight of 486.56 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid is sourced from PubChem (CID 70654079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).