methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate

C16H22O4 — CID 103156169

IUPACmethyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(O)CC2CCCC2)cc1
InChIInChI=1S/C16H22O4/c1-19-16(18)13-6-8-15(9-7-13)20-11-14(17)10-12-4-2-3-5-12/h6-9,12,14,17H,2-5,10-11H2,1H3
InChIKeyLEVBVIGBLPJCLJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds6

About methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate

methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate (PubChem CID 103156169) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
PubChem CID103156169
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(O)CC2CCCC2)cc1
InChIInChI=1S/C16H22O4/c1-19-16(18)13-6-8-15(9-7-13)20-11-14(17)10-12-4-2-3-5-12/h6-9,12,14,17H,2-5,10-11H2,1H3
InChIKeyLEVBVIGBLPJCLJ-UHFFFAOYSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-3-(4-ethylphenoxy)propan-2-ol
CID 103160577
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
1-cyclopentyl-3-[4-(1-hydroxyethyl)phenoxy]propan-2-ol
CID 103158944
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
CID 94391444
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
1-cyclopentyl-3-[4-[1-(ethylamino)ethyl]phenoxy]propan-2-ol
CID 103156424
2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
1-cyclopentyl-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 103160587

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate?
The IUPAC name of methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate (CID 103156169) is methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate.
What is the SMILES notation for methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate?
The canonical SMILES for methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate is COC(=O)c1ccc(OCC(O)CC2CCCC2)cc1.
What is the InChIKey of methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate?
The InChIKey is LEVBVIGBLPJCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-16(18)13-6-8-15(9-7-13)20-11-14(17)10-12-4-2-3-5-12/h6-9,12,14,17H,2-5,10-11H2,1H3.
What are the key properties of methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate?
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate is sourced from PubChem (CID 103156169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).