2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one

C28H38O6 — CID 91446599

IUPAC2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(COCCCCCCOCc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C28H38O6/c1-27(2,31)25(29)23-13-9-21(10-14-23)19-33-17-7-5-6-8-18-34-20-22-11-15-24(16-12-22)26(30)28(3,4)32/h9-16,31-32H,5-8,17-20H2,1-4H3
InChIKeyZAIWAJPQYMRMPE-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.89
Rot. Bonds15

About 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one (PubChem CID 91446599) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
PubChem CID91446599
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(COCCCCCCOCc2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C28H38O6/c1-27(2,31)25(29)23-13-9-21(10-14-23)19-33-17-7-5-6-8-18-34-20-22-11-15-24(16-12-22)26(30)28(3,4)32/h9-16,31-32H,5-8,17-20H2,1-4H3
InChIKeyZAIWAJPQYMRMPE-UHFFFAOYSA-N
XLogP4.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-[10-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]decoxymethyl]phenyl]-2-methylpropan-1-one
CID 91546266
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
CID 21191564
2-[bis(2-methoxyethyl)amino]-1-[4-[[4-[2-[bis(2-methoxyethyl)amino]-2-methylpropanoyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 141225663
2-(dibutylamino)-1-[4-[[4-[2-(dibutylamino)-2-methylpropanoyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 141225671

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one (CID 91446599) is 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(COCCCCCCOCc2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one?
The InChIKey is ZAIWAJPQYMRMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-27(2,31)25(29)23-13-9-21(10-14-23)19-33-17-7-5-6-8-18-34-20-22-11-15-24(16-12-22)26(30)28(3,4)32/h9-16,31-32H,5-8,17-20H2,1-4H3.
What are the key properties of 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one has a molecular weight of 470.61 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 91446599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).