[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate

C27H38O5 — CID 155607341

IUPAC[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(C)(O)COCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H38O5/c1-4-22(2)26(28)32-21-27(3,29)20-30-18-10-5-6-11-19-31-25-16-14-24(15-17-25)23-12-8-7-9-13-23/h7-9,12-17,22,29H,4-6,10-11,18-21H2,1-3H3
InChIKeyVKYABYBSAKDMJS-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.65
Rot. Bonds15

About [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate

[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate (PubChem CID 155607341) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate
PubChem CID155607341
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(C)(O)COCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H38O5/c1-4-22(2)26(28)32-21-27(3,29)20-30-18-10-5-6-11-19-31-25-16-14-24(15-17-25)23-12-8-7-9-13-23/h7-9,12-17,22,29H,4-6,10-11,18-21H2,1-3H3
InChIKeyVKYABYBSAKDMJS-UHFFFAOYSA-N
XLogP5.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
CID 162483593
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768357
1-pentoxy-4-phenylbenzene
CID 7021155
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate?
The IUPAC name of [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate (CID 155607341) is [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate.
What is the SMILES notation for [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate?
The canonical SMILES for [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate is CCC(C)C(=O)OCC(C)(O)COCCCCCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate?
The InChIKey is VKYABYBSAKDMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-4-22(2)26(28)32-21-27(3,29)20-30-18-10-5-6-11-19-31-25-16-14-24(15-17-25)23-12-8-7-9-13-23/h7-9,12-17,22,29H,4-6,10-11,18-21H2,1-3H3.
What are the key properties of [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate?
[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate has a molecular weight of 442.60 g/mol, XLogP of 5.65, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate is sourced from PubChem (CID 155607341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).