1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate

C19H22O5 — CID 69101831

IUPAC1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate
SMILESCC(CO)OC(=O)CCC(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H22O5/c1-13(12-20)24-19(23)11-10-18(14-2-6-16(21)7-3-14)15-4-8-17(22)9-5-15/h2-9,13,18,20-22H,10-12H2,1H3
InChIKeyTVTXDLGGWMAZGJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.93
Rot. Bonds7

About 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate

1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate (PubChem CID 69101831) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate
PubChem CID69101831
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate
SMILESCC(CO)OC(=O)CCC(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H22O5/c1-13(12-20)24-19(23)11-10-18(14-2-6-16(21)7-3-14)15-4-8-17(22)9-5-15/h2-9,13,18,20-22H,10-12H2,1H3
InChIKeyTVTXDLGGWMAZGJ-UHFFFAOYSA-N
XLogP2.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,11,11-tris(4-hydroxyphenyl)undecyl]phenol
CID 57252582
[2-hydroxy-1-(4-hydroxyphenyl)ethyl] propanoate
CID 70378948
2-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 83820428
1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
methyl 4-(4-hydroxyphenoxy)pentanoate
CID 12919284
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
CID 67841944
4-[4,4-bis(4-hydroxyphenyl)butyl]phenol
CID 56999686

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate?
The IUPAC name of 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate (CID 69101831) is 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate?
The canonical SMILES for 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate is CC(CO)OC(=O)CCC(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate?
The InChIKey is TVTXDLGGWMAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-13(12-20)24-19(23)11-10-18(14-2-6-16(21)7-3-14)15-4-8-17(22)9-5-15/h2-9,13,18,20-22H,10-12H2,1H3.
What are the key properties of 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate?
1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate has a molecular weight of 330.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 4,4-bis(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 69101831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).