methyl 2-(4-butylphenoxy)-2-cyclopropylacetate

C16H22O3 — CID 113322628

IUPACmethyl 2-(4-butylphenoxy)-2-cyclopropylacetate
SMILESCCCCc1ccc(OC(C(=O)OC)C2CC2)cc1
InChIInChI=1S/C16H22O3/c1-3-4-5-12-6-10-14(11-7-12)19-15(13-8-9-13)16(17)18-2/h6-7,10-11,13,15H,3-5,8-9H2,1-2H3
InChIKeyFQKGDNVTOMZEKZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.36
Rot. Bonds7

About methyl 2-(4-butylphenoxy)-2-cyclopropylacetate

methyl 2-(4-butylphenoxy)-2-cyclopropylacetate (PubChem CID 113322628) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-(4-butylphenoxy)-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-(4-butylphenoxy)-2-cyclopropylacetate
PubChem CID113322628
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-(4-butylphenoxy)-2-cyclopropylacetate
SMILESCCCCc1ccc(OC(C(=O)OC)C2CC2)cc1
InChIInChI=1S/C16H22O3/c1-3-4-5-12-6-10-14(11-7-12)19-15(13-8-9-13)16(17)18-2/h6-7,10-11,13,15H,3-5,8-9H2,1-2H3
InChIKeyFQKGDNVTOMZEKZ-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(4-butylphenoxy)-3-cyclopropylpropan-1-ol
CID 114358352
3-(4-butylphenoxy)butan-2-ol
CID 115492969
methyl 2-acetamido-3-(4-butylphenoxy)propanoate
CID 115492132
2-(4-butylphenyl)-2-cyclopropylacetic acid
CID 112508140
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-3-hydroxypropanoate
CID 43408407
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
2-(4-butylphenoxy)-1-cyclopropylethanone
CID 115492850
(4-butylphenyl)-cyclopropylmethanamine
CID 5034809
2-(4-butylphenyl)-N-methoxyacetamide
CID 60701248
3-(4-butylphenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 115493172
N-[2-(4-butylphenoxy)-3-methylbutyl]cyclopropanamine
CID 115493372

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-butylphenoxy)-2-cyclopropylacetate?
The IUPAC name of methyl 2-(4-butylphenoxy)-2-cyclopropylacetate (CID 113322628) is methyl 2-(4-butylphenoxy)-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-(4-butylphenoxy)-2-cyclopropylacetate?
The canonical SMILES for methyl 2-(4-butylphenoxy)-2-cyclopropylacetate is CCCCc1ccc(OC(C(=O)OC)C2CC2)cc1.
What is the InChIKey of methyl 2-(4-butylphenoxy)-2-cyclopropylacetate?
The InChIKey is FQKGDNVTOMZEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-5-12-6-10-14(11-7-12)19-15(13-8-9-13)16(17)18-2/h6-7,10-11,13,15H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-(4-butylphenoxy)-2-cyclopropylacetate?
methyl 2-(4-butylphenoxy)-2-cyclopropylacetate has a molecular weight of 262.35 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-butylphenoxy)-2-cyclopropylacetate is sourced from PubChem (CID 113322628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).