1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

C28H40O5 — CID 52944606

IUPAC1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1
InChIInChI=1S/C28H40O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,29-30H,8-9,16-18H2,1-7H3/t23-/m1/s1
InChIKeySCPOHERMZHBFPM-HSZRJFAPSA-N
MW456.62 g/mol
LogP5.14
Rot. Bonds11

About 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (PubChem CID 52944606) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
PubChem CID52944606
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1
InChIInChI=1S/C28H40O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,29-30H,8-9,16-18H2,1-7H3/t23-/m1/s1
InChIKeySCPOHERMZHBFPM-HSZRJFAPSA-N
XLogP5.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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GC-24
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Bisphenol A bis(2-hydroxypropyl) ether
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Bisphenol A diglycidyl ether diacrylate
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Bisphenol A bis(2-hydroxyethyl)ether
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20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
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2-(4-Biphenylyloxy)propionic acid
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Butanoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-
CID 625983

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (CID 52944606) is 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1.
What is the InChIKey of 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is SCPOHERMZHBFPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H40O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,29-30H,8-9,16-18H2,1-7H3/t23-/m1/s1.
What are the key properties of 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 456.62 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 52944606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).