[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate

C19H30O4 — CID 165377990

IUPAC[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30O4/c1-14(2)6-11-18(21)23-13-16(20)12-22-17-9-7-15(8-10-17)19(3,4)5/h7-10,14,16,20H,6,11-13H2,1-5H3
InChIKeyACHOKEQSVQEJKB-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.70
Rot. Bonds8

About [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate

[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate (PubChem CID 165377990) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
PubChem CID165377990
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30O4/c1-14(2)6-11-18(21)23-13-16(20)12-22-17-9-7-15(8-10-17)19(3,4)5/h7-10,14,16,20H,6,11-13H2,1-5H3
InChIKeyACHOKEQSVQEJKB-UHFFFAOYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate
CID 167536097
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
(2-hydroxy-3-propan-2-yloxypropyl) 4-methylpentanoate
CID 156555309
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
4-tert-butyl-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930158
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
CID 139915038

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate?
The IUPAC name of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate (CID 165377990) is [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate?
The canonical SMILES for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate is CC(C)CCC(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate?
The InChIKey is ACHOKEQSVQEJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-14(2)6-11-18(21)23-13-16(20)12-22-17-9-7-15(8-10-17)19(3,4)5/h7-10,14,16,20H,6,11-13H2,1-5H3.
What are the key properties of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate?
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate has a molecular weight of 322.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate is sourced from PubChem (CID 165377990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).