3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid

C23H36O6 — CID 161435148

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid
SMILESCCCCC(O)(CC(=O)O)C(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H36O6/c1-8-9-10-23(28,13-18(24)25)20(27)29-14-15-11-16(21(2,3)4)19(26)17(12-15)22(5,6)7/h11-12,26,28H,8-10,13-14H2,1-7H3,(H,24,25)
InChIKeyVYNUXTJNKKALBM-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.43
Rot. Bonds8

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid (PubChem CID 161435148) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid
PubChem CID161435148
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid
SMILESCCCCC(O)(CC(=O)O)C(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H36O6/c1-8-9-10-23(28,13-18(24)25)20(27)29-14-15-11-16(21(2,3)4)19(26)17(12-15)22(5,6)7/h11-12,26,28H,8-10,13-14H2,1-7H3,(H,24,25)
InChIKeyVYNUXTJNKKALBM-UHFFFAOYSA-N
XLogP4.43
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
4-butyl-2,6-ditert-butylphenol
CID 158079570
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid (CID 161435148) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid is CCCCC(O)(CC(=O)O)C(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid?
The InChIKey is VYNUXTJNKKALBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-8-9-10-23(28,13-18(24)25)20(27)29-14-15-11-16(21(2,3)4)19(26)17(12-15)22(5,6)7/h11-12,26,28H,8-10,13-14H2,1-7H3,(H,24,25).
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid is sourced from PubChem (CID 161435148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).