methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate

C17H24O2 — CID 82245970

IUPACmethyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
SMILESCOC(=O)CC1CCCCCC1c1ccc(C)cc1
InChIInChI=1S/C17H24O2/c1-13-8-10-14(11-9-13)16-7-5-3-4-6-15(16)12-17(18)19-2/h8-11,15-16H,3-7,12H2,1-2H3
InChIKeyIVHBSIPTFHRWFC-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.22
Rot. Bonds3

About methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate

methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate (PubChem CID 82245970) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
PubChem CID82245970
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namemethyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
SMILESCOC(=O)CC1CCCCCC1c1ccc(C)cc1
InChIInChI=1S/C17H24O2/c1-13-8-10-14(11-9-13)16-7-5-3-4-6-15(16)12-17(18)19-2/h8-11,15-16H,3-7,12H2,1-2H3
InChIKeyIVHBSIPTFHRWFC-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate (CID 82245970) is methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate is COC(=O)CC1CCCCCC1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate?
The InChIKey is IVHBSIPTFHRWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-13-8-10-14(11-9-13)16-7-5-3-4-6-15(16)12-17(18)19-2/h8-11,15-16H,3-7,12H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate?
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate has a molecular weight of 260.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate is sourced from PubChem (CID 82245970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).