methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate

C16H22O2 — CID 175048002

IUPACmethyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
SMILESCOC(=O)c1c(C(C)C)cccc1C(C)C1CC1
InChIInChI=1S/C16H22O2/c1-10(2)13-6-5-7-14(11(3)12-8-9-12)15(13)16(17)18-4/h5-7,10-12H,8-9H2,1-4H3
InChIKeyXHIDBIMGXZELGM-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.11
Rot. Bonds4

About methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate

methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate (PubChem CID 175048002) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
PubChem CID175048002
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
SMILESCOC(=O)c1c(C(C)C)cccc1C(C)C1CC1
InChIInChI=1S/C16H22O2/c1-10(2)13-6-5-7-14(11(3)12-8-9-12)15(13)16(17)18-4/h5-7,10-12H,8-9H2,1-4H3
InChIKeyXHIDBIMGXZELGM-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
[2,6-di(propan-2-yl)benzoyl] 2,6-di(propan-2-yl)benzenecarboperoxoate
CID 141216683
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
phenyl 2,6-di(propan-2-yl)benzoate
CID 175162380
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] N-(2-phenylethyl)carbamate
CID 174786679
2-(1-cyclopropylethyl)-6-(2-hydroxypropan-2-yl)phenol
CID 118899009
2-[(1R)-1-cyclobutylethyl]-6-propan-2-ylphenol;ethane
CID 144742888
2-bromo-6-[(1R)-1-cyclopropylethyl]phenol
CID 118899018
methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
CID 131124191
methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 130294321

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate?
The IUPAC name of methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate (CID 175048002) is methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate is COC(=O)c1c(C(C)C)cccc1C(C)C1CC1.
What is the InChIKey of methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate?
The InChIKey is XHIDBIMGXZELGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)13-6-5-7-14(11(3)12-8-9-12)15(13)16(17)18-4/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate?
methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate has a molecular weight of 246.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate is sourced from PubChem (CID 175048002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).