ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate

C16H24O4 — CID 83042105

IUPACethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate
SMILESCCCC(Oc1cc(C)ccc1[C@H](C)O)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-7-14(16(18)19-6-2)20-15-10-11(3)8-9-13(15)12(4)17/h8-10,12,14,17H,5-7H2,1-4H3/t12-,14?/m0/s1
InChIKeyBGLQSVZFBQKBEI-NBFOIZRFSA-N
MW280.36 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate

ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate (PubChem CID 83042105) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate
PubChem CID83042105
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate
SMILESCCCC(Oc1cc(C)ccc1[C@H](C)O)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-7-14(16(18)19-6-2)20-15-10-11(3)8-9-13(15)12(4)17/h8-10,12,14,17H,5-7H2,1-4H3/t12-,14?/m0/s1
InChIKeyBGLQSVZFBQKBEI-NBFOIZRFSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]pentanoic acid
CID 83041581
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
ethyl 2-[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]pentanoate
CID 83035515
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-N-pentan-2-ylacetamide
CID 63651841
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]butanamide
CID 78947140
2-[2-(1-aminoethyl)-5-methylphenoxy]butanamide
CID 63640445
(1S)-1-(4-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107891054
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate?
The IUPAC name of ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate (CID 83042105) is ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate.
What is the SMILES notation for ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate?
The canonical SMILES for ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate is CCCC(Oc1cc(C)ccc1[C@H](C)O)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate?
The InChIKey is BGLQSVZFBQKBEI-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-7-14(16(18)19-6-2)20-15-10-11(3)8-9-13(15)12(4)17/h8-10,12,14,17H,5-7H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate?
ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate has a molecular weight of 280.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate is sourced from PubChem (CID 83042105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).