[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate

C16H22O4 — CID 23517808

IUPAC[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H22O4/c1-4-12(3)13-6-8-15(9-7-13)19-10-14(17)11-20-16(18)5-2/h5-9,12,14,17H,2,4,10-11H2,1,3H3
InChIKeyYHXZSWWHQGTXEB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.67
Rot. Bonds8

About [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate

[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate (PubChem CID 23517808) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
PubChem CID23517808
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H22O4/c1-4-12(3)13-6-8-15(9-7-13)19-10-14(17)11-20-16(18)5-2/h5-9,12,14,17H,2,4,10-11H2,1,3H3
InChIKeyYHXZSWWHQGTXEB-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate
CID 89183361
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
[2-hydroxy-3-[3-(2-hydroxy-3-prop-2-enoyloxypropoxy)-5-[1,2,2-tris[3,5-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-enoate
CID 59476740
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
CID 159267780
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 101144744
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
2-amino-3-(4-butan-2-ylphenoxy)propanamide
CID 107663516
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121

Frequently Asked Questions

What is the IUPAC name of [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate (CID 23517808) is [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C(C)CC)cc1.
What is the InChIKey of [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate?
The InChIKey is YHXZSWWHQGTXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-12(3)13-6-8-15(9-7-13)19-10-14(17)11-20-16(18)5-2/h5-9,12,14,17H,2,4,10-11H2,1,3H3.
What are the key properties of [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate?
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 23517808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).