[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol

C70H98O11 — CID 157141856

IUPAC[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCC(=O)Oc2c(C(C)(C)O)cccc2C(C)(C)O)cc1.CCC(C)c1ccc(OCc2cc(C(C)(C)OC)c(O)c(C(C)(C)OC)c2)cc1
InChIInChI=1S/C25H34O5.C25H36O4.2C10H14O/c1-7-17(2)18-11-13-19(14-12-18)29-16-15-22(26)30-23-20(24(3,4)27)9-8-10-21(23)25(5,6)28;1-9-17(2)19-10-12-20(13-11-19)29-16-18-14-21(24(3,4)27-7)23(26)22(15-18)25(5,6)28-8;2*1-3-8(2)9-4-6-10(11)7-5-9/h8-14,17,27-28H,7,15-16H2,1-6H3;10-15,17,26H,9,16H2,1-8H3;2*4-8,11H,3H2,1-2H3
InChIKeyAKGWKHMSGRKDRC-UHFFFAOYSA-N
MW1115.54 g/mol
LogP17.09
Rot. Bonds22

About [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol

[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol (PubChem CID 157141856) has the molecular formula C70H98O11 and a molecular weight of 1115.54 g/mol. Its IUPAC name is [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol.

Molecular Properties

Compound Name[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol
PubChem CID157141856
Molecular FormulaC70H98O11
Molecular Weight1115.54 g/mol
Exact Mass1114.71
IUPAC Name[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCC(=O)Oc2c(C(C)(C)O)cccc2C(C)(C)O)cc1.CCC(C)c1ccc(OCc2cc(C(C)(C)OC)c(O)c(C(C)(C)OC)c2)cc1
InChIInChI=1S/C25H34O5.C25H36O4.2C10H14O/c1-7-17(2)18-11-13-19(14-12-18)29-16-15-22(26)30-23-20(24(3,4)27)9-8-10-21(23)25(5,6)28;1-9-17(2)19-10-12-20(13-11-19)29-16-18-14-21(24(3,4)27-7)23(26)22(15-18)25(5,6)28-8;2*1-3-8(2)9-4-6-10(11)7-5-9/h8-14,17,27-28H,7,15-16H2,1-6H3;10-15,17,26H,9,16H2,1-8H3;2*4-8,11H,3H2,1-2H3
InChIKeyAKGWKHMSGRKDRC-UHFFFAOYSA-N
XLogP17.09
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.54
LogP ≤ 517.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol with MolForge

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Related Compounds

[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate
CID 129092903
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
3-(4-butan-2-ylphenoxy)-N-propan-2-ylpropanamide
CID 107669047
methyl 2-[[5-[(4-butan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19450595
methyl 3-[4-[(3-fluorophenyl)methoxy]phenoxy]propanoate
CID 69037597
methyl 3-[4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
CID 78955010
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol?
The IUPAC name of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol (CID 157141856) is [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol.
What is the SMILES notation for [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol?
The canonical SMILES for [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCC(=O)Oc2c(C(C)(C)O)cccc2C(C)(C)O)cc1.CCC(C)c1ccc(OCc2cc(C(C)(C)OC)c(O)c(C(C)(C)OC)c2)cc1.
What is the InChIKey of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol?
The InChIKey is AKGWKHMSGRKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5.C25H36O4.2C10H14O/c1-7-17(2)18-11-13-19(14-12-18)29-16-15-22(26)30-23-20(24(3,4)27)9-8-10-21(23)25(5,6)28;1-9-17(2)19-10-12-20(13-11-19)29-16-18-14-21(24(3,4)27-7)23(26)22(15-18)25(5,6)28-8;2*1-3-8(2)9-4-6-10(11)7-5-9/h8-14,17,27-28H,7,15-16H2,1-6H3;10-15,17,26H,9,16H2,1-8H3;2*4-8,11H,3H2,1-2H3.
What are the key properties of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol?
[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol has a molecular weight of 1115.54 g/mol, XLogP of 17.09, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol is sourced from PubChem (CID 157141856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).