[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate

C17H24O3 — CID 57069081

IUPAC[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(CO)(CCC)c1ccccc1
InChIInChI=1S/C17H24O3/c1-4-11-17(12-18,15-9-7-6-8-10-15)13-20-16(19)14(3)5-2/h5-10,18H,4,11-13H2,1-3H3
InChIKeyONZVEBHWGIAGCB-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.23
Rot. Bonds7

About [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate

[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate (PubChem CID 57069081) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate
PubChem CID57069081
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(CO)(CCC)c1ccccc1
InChIInChI=1S/C17H24O3/c1-4-11-17(12-18,15-9-7-6-8-10-15)13-20-16(19)14(3)5-2/h5-10,18H,4,11-13H2,1-3H3
InChIKeyONZVEBHWGIAGCB-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
CID 57088246
[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate
CID 131876760
(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
CID 66935916
2-amino-2-phenylpentan-1-ol
CID 61056433
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
(3-ethyl-3-phenylpentyl) acetate
CID 142276896
4-amino-2-ethyl-2-phenylbutan-1-ol;ethane
CID 143493864
4-propylhept-1-en-4-ylbenzene
CID 123221616
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
ethyl 2-[(1-hydroxy-2-phenylpropan-2-yl)amino]propanoate
CID 105057990
2-ethyl-2-phenylnonan-1-ol
CID 66057887

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate (CID 57069081) is [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(CO)(CCC)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate?
The InChIKey is ONZVEBHWGIAGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-11-17(12-18,15-9-7-6-8-10-15)13-20-16(19)14(3)5-2/h5-10,18H,4,11-13H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate?
[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate is sourced from PubChem (CID 57069081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).