[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate

C39H62O10 — CID 91429993

IUPAC[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
SMILESCC(C)C(=O)OCC(COc1ccc(C(C)(C)C)cc1)OC(O)C(C)C.Cc1ccc(OCC(CC(=O)OC(C)C)OC(O)C(C)C)cc1
InChIInChI=1S/C21H34O5.C18H28O5/c1-14(2)19(22)25-13-18(26-20(23)15(3)4)12-24-17-10-8-16(9-11-17)21(5,6)7;1-12(2)18(20)23-16(10-17(19)22-13(3)4)11-21-15-8-6-14(5)7-9-15/h8-11,14-15,18,20,23H,12-13H2,1-7H3;6-9,12-13,16,18,20H,10-11H2,1-5H3
InChIKeyYSXBBKFEZHJBBV-UHFFFAOYSA-N
MW690.92 g/mol
LogP7.00
Rot. Bonds18

About [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate

[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate (PubChem CID 91429993) has the molecular formula C39H62O10 and a molecular weight of 690.92 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
PubChem CID91429993
Molecular FormulaC39H62O10
Molecular Weight690.92 g/mol
Exact Mass690.43
IUPAC Name[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
SMILESCC(C)C(=O)OCC(COc1ccc(C(C)(C)C)cc1)OC(O)C(C)C.Cc1ccc(OCC(CC(=O)OC(C)C)OC(O)C(C)C)cc1
InChIInChI=1S/C21H34O5.C18H28O5/c1-14(2)19(22)25-13-18(26-20(23)15(3)4)12-24-17-10-8-16(9-11-17)21(5,6)7;1-12(2)18(20)23-16(10-17(19)22-13(3)4)11-21-15-8-6-14(5)7-9-15/h8-11,14-15,18,20,23H,12-13H2,1-7H3;6-9,12-13,16,18,20H,10-11H2,1-5H3
InChIKeyYSXBBKFEZHJBBV-UHFFFAOYSA-N
XLogP7.00
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
The IUPAC name of [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate (CID 91429993) is [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
The canonical SMILES for [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate is CC(C)C(=O)OCC(COc1ccc(C(C)(C)C)cc1)OC(O)C(C)C.Cc1ccc(OCC(CC(=O)OC(C)C)OC(O)C(C)C)cc1.
What is the InChIKey of [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
The InChIKey is YSXBBKFEZHJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5.C18H28O5/c1-14(2)19(22)25-13-18(26-20(23)15(3)4)12-24-17-10-8-16(9-11-17)21(5,6)7;1-12(2)18(20)23-16(10-17(19)22-13(3)4)11-21-15-8-6-14(5)7-9-15/h8-11,14-15,18,20,23H,12-13H2,1-7H3;6-9,12-13,16,18,20H,10-11H2,1-5H3.
What are the key properties of [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate?
[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate has a molecular weight of 690.92 g/mol, XLogP of 7.00, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 91429993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).