tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate

C31H46O5 — CID 156673787

IUPACtert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
SMILESCCCCOC(C)Oc1ccc(C(C)CC(CC(CC)C(=O)OC(C)(C)C)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H46O5/c1-8-10-19-34-23(4)35-29-17-13-25(14-18-29)22(3)20-27(26-11-15-28(32)16-12-26)21-24(9-2)30(33)36-31(5,6)7/h11-18,22-24,27,32H,8-10,19-21H2,1-7H3
InChIKeyIPUPNGQVTITPBS-UHFFFAOYSA-N
MW498.70 g/mol
LogP7.97
Rot. Bonds14

About tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate

tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate (PubChem CID 156673787) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
PubChem CID156673787
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Nametert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate
SMILESCCCCOC(C)Oc1ccc(C(C)CC(CC(CC)C(=O)OC(C)(C)C)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H46O5/c1-8-10-19-34-23(4)35-29-17-13-25(14-18-29)22(3)20-27(26-11-15-28(32)16-12-26)21-24(9-2)30(33)36-31(5,6)7/h11-18,22-24,27,32H,8-10,19-21H2,1-7H3
InChIKeyIPUPNGQVTITPBS-UHFFFAOYSA-N
XLogP7.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate
CID 59872852
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 177097770
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
CID 159769667
2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate
CID 18724486
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate?
The IUPAC name of tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate (CID 156673787) is tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate.
What is the SMILES notation for tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate?
The canonical SMILES for tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate is CCCCOC(C)Oc1ccc(C(C)CC(CC(CC)C(=O)OC(C)(C)C)c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate?
The InChIKey is IPUPNGQVTITPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O5/c1-8-10-19-34-23(4)35-29-17-13-25(14-18-29)22(3)20-27(26-11-15-28(32)16-12-26)21-24(9-2)30(33)36-31(5,6)7/h11-18,22-24,27,32H,8-10,19-21H2,1-7H3.
What are the key properties of tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate?
tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate has a molecular weight of 498.70 g/mol, XLogP of 7.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(1-butoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoate is sourced from PubChem (CID 156673787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).