[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate

C16H24O3 — CID 70639906

IUPAC[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1ccc(COC(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-13(4)16(17)19-11-15-8-6-14(7-9-15)10-18-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyLHDSOPXXJSLAKI-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.70
Rot. Bonds7

About [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate

[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate (PubChem CID 70639906) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
PubChem CID70639906
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1ccc(COC(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-13(4)16(17)19-11-15-8-6-14(7-9-15)10-18-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyLHDSOPXXJSLAKI-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
CID 163469482
N-ethyl-2-[4-(propan-2-yloxymethyl)phenyl]acetamide
CID 142183434
N-butan-2-yl-4-(propan-2-yloxymethyl)benzamide
CID 60645984
benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
CID 106483851
1-(methoxymethyl)-4-(propan-2-yloxymethyl)benzene
CID 70670788
N-[(2R)-1-hydroxybutan-2-yl]-4-(propan-2-yloxymethyl)benzamide
CID 93041550
(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate
CID 59779797
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130

Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate?
The IUPAC name of [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate (CID 70639906) is [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate.
What is the SMILES notation for [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate?
The canonical SMILES for [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate is CCC(C)C(=O)OCc1ccc(COC(C)C)cc1.
What is the InChIKey of [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate?
The InChIKey is LHDSOPXXJSLAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-13(4)16(17)19-11-15-8-6-14(7-9-15)10-18-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate?
[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate has a molecular weight of 264.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate is sourced from PubChem (CID 70639906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).