[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate

C31H46O5 — CID 129092903

IUPAC[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate
SMILESCC(C)(C)CC(c1ccc(OCCC(=O)Oc2c(C(C)(C)O)cccc2C(C)(C)O)cc1)C(C)(C)C
InChIInChI=1S/C31H46O5/c1-28(2,3)20-25(29(4,5)6)21-14-16-22(17-15-21)35-19-18-26(32)36-27-23(30(7,8)33)12-11-13-24(27)31(9,10)34/h11-17,25,33-34H,18-20H2,1-10H3
InChIKeyOCSOHPQMLJNZRR-UHFFFAOYSA-N
MW498.70 g/mol
LogP7.08
Rot. Bonds9

About [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate

[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate (PubChem CID 129092903) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate.

Molecular Properties

Compound Name[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate
PubChem CID129092903
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate
SMILESCC(C)(C)CC(c1ccc(OCCC(=O)Oc2c(C(C)(C)O)cccc2C(C)(C)O)cc1)C(C)(C)C
InChIInChI=1S/C31H46O5/c1-28(2,3)20-25(29(4,5)6)21-14-16-22(17-15-21)35-19-18-26(32)36-27-23(30(7,8)33)12-11-13-24(27)31(9,10)34/h11-17,25,33-34H,18-20H2,1-10H3
InChIKeyOCSOHPQMLJNZRR-UHFFFAOYSA-N
XLogP7.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate?
The IUPAC name of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate (CID 129092903) is [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate.
What is the SMILES notation for [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate?
The canonical SMILES for [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate is CC(C)(C)CC(c1ccc(OCCC(=O)Oc2c(C(C)(C)O)cccc2C(C)(C)O)cc1)C(C)(C)C.
What is the InChIKey of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate?
The InChIKey is OCSOHPQMLJNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O5/c1-28(2,3)20-25(29(4,5)6)21-14-16-22(17-15-21)35-19-18-26(32)36-27-23(30(7,8)33)12-11-13-24(27)31(9,10)34/h11-17,25,33-34H,18-20H2,1-10H3.
What are the key properties of [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate?
[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate has a molecular weight of 498.70 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate is sourced from PubChem (CID 129092903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).