methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate

C16H24O4 — CID 58753636

IUPACmethyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
SMILESCC[C@H](O)CCOc1ccc(CCC(=O)OC)c(C)c1
InChIInChI=1S/C16H24O4/c1-4-14(17)9-10-20-15-7-5-13(12(2)11-15)6-8-16(18)19-3/h5,7,11,14,17H,4,6,8-10H2,1-3H3/t14-/m0/s1
InChIKeyWYSGIUQTIJVCHX-AWEZNQCLSA-N
MW280.36 g/mol
LogP2.64
Rot. Bonds8

About methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate

methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate (PubChem CID 58753636) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
PubChem CID58753636
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
SMILESCC[C@H](O)CCOc1ccc(CCC(=O)OC)c(C)c1
InChIInChI=1S/C16H24O4/c1-4-14(17)9-10-20-15-7-5-13(12(2)11-15)6-8-16(18)19-3/h5,7,11,14,17H,4,6,8-10H2,1-3H3/t14-/m0/s1
InChIKeyWYSGIUQTIJVCHX-AWEZNQCLSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(3-hydroxypentoxy)-2-methylphenyl]propanoate
CID 58753810
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753765
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate (CID 58753636) is methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate is CC[C@H](O)CCOc1ccc(CCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate?
The InChIKey is WYSGIUQTIJVCHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-14(17)9-10-20-15-7-5-13(12(2)11-15)6-8-16(18)19-3/h5,7,11,14,17H,4,6,8-10H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate?
methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate has a molecular weight of 280.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate is sourced from PubChem (CID 58753636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).