prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate

C16H22O3 — CID 19865075

IUPACprop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
SMILESC=CCOC(=O)CCCC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C16H22O3/c1-4-12-19-15(18)6-5-11-16(2,3)13-7-9-14(17)10-8-13/h4,7-10,17H,1,5-6,11-12H2,2-3H3
InChIKeyIROAAIOSUKTJAZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.57
Rot. Bonds7

About prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate

prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate (PubChem CID 19865075) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
PubChem CID19865075
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameprop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
SMILESC=CCOC(=O)CCCC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C16H22O3/c1-4-12-19-15(18)6-5-11-16(2,3)13-7-9-14(17)10-8-13/h4,7-10,17H,1,5-6,11-12H2,2-3H3
InChIKeyIROAAIOSUKTJAZ-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
The IUPAC name of prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate (CID 19865075) is prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate.
What is the SMILES notation for prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
The canonical SMILES for prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate is C=CCOC(=O)CCCC(C)(C)c1ccc(O)cc1.
What is the InChIKey of prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
The InChIKey is IROAAIOSUKTJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-12-19-15(18)6-5-11-16(2,3)13-7-9-14(17)10-8-13/h4,7-10,17H,1,5-6,11-12H2,2-3H3.
What are the key properties of prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate has a molecular weight of 262.35 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate is sourced from PubChem (CID 19865075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).