1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol

C27H40O3 — CID 140533056

IUPAC1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C27H40O3/c1-25(2,3)19-10-12-23(13-11-19)29-17-22(28)18-30-24-15-20(26(4,5)6)14-21(16-24)27(7,8)9/h10-16,22,28H,17-18H2,1-9H3
InChIKeyZQOBEGKFMQQCJR-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.40
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol

1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol (PubChem CID 140533056) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
PubChem CID140533056
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C27H40O3/c1-25(2,3)19-10-12-23(13-11-19)29-17-22(28)18-30-24-15-20(26(4,5)6)14-21(16-24)27(7,8)9/h10-16,22,28H,17-18H2,1-9H3
InChIKeyZQOBEGKFMQQCJR-UHFFFAOYSA-N
XLogP6.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
CID 165377990
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 2842751

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol (CID 140533056) is 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol is CC(C)(C)c1ccc(OCC(O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol?
The InChIKey is ZQOBEGKFMQQCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-25(2,3)19-10-12-23(13-11-19)29-17-22(28)18-30-24-15-20(26(4,5)6)14-21(16-24)27(7,8)9/h10-16,22,28H,17-18H2,1-9H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol?
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol has a molecular weight of 412.61 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol is sourced from PubChem (CID 140533056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).