(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate

C17H23FO5 — CID 122222006

IUPAC(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
SMILESCCCCC(=O)OCC(C)(CO)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C17H23FO5/c1-3-4-5-15(20)23-12-17(2,11-19)16(21)22-10-13-6-8-14(18)9-7-13/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyLTRPGIALQYMJNR-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.60
Rot. Bonds9

About (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate

(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate (PubChem CID 122222006) has the molecular formula C17H23FO5 and a molecular weight of 326.36 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
PubChem CID122222006
Molecular FormulaC17H23FO5
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
SMILESCCCCC(=O)OCC(C)(CO)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C17H23FO5/c1-3-4-5-15(20)23-12-17(2,11-19)16(21)22-10-13-6-8-14(18)9-7-13/h6-9,19H,3-5,10-12H2,1-2H3
InChIKeyLTRPGIALQYMJNR-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
2-[(4-fluorophenyl)methylamino]ethyl pentanoate
CID 82533215
[4-[[2-[[3-[(4-boronophenyl)methoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethoxycarbonyloxymethyl]-3-hydroxy-2-methylpropanoyl]oxymethyl]phenyl]boronic acid
CID 148779389
1-[(4-fluorophenyl)methoxy]hexan-2-one
CID 145231574
[4-(iodoamino)phenyl]methyl pentanoate
CID 162430884
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
(4-propylphenyl)methyl decanoate
CID 23119708
[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate
CID 146908653
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
(4-fluorophenyl)methyl acetate
CID 14793785

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate?
The IUPAC name of (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate (CID 122222006) is (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate is CCCCC(=O)OCC(C)(CO)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate?
The InChIKey is LTRPGIALQYMJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO5/c1-3-4-5-15(20)23-12-17(2,11-19)16(21)22-10-13-6-8-14(18)9-7-13/h6-9,19H,3-5,10-12H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate?
(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate has a molecular weight of 326.36 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate is sourced from PubChem (CID 122222006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).