methyl 2-[3-(2-methylpropyl)phenyl]hexanoate

C17H26O2 — CID 116545509

IUPACmethyl 2-[3-(2-methylpropyl)phenyl]hexanoate
SMILESCCCCC(C(=O)OC)c1cccc(CC(C)C)c1
InChIInChI=1S/C17H26O2/c1-5-6-10-16(17(18)19-4)15-9-7-8-14(12-15)11-13(2)3/h7-9,12-13,16H,5-6,10-11H2,1-4H3
InChIKeyDRFFZJXIXYJKOS-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.33
Rot. Bonds7

About methyl 2-[3-(2-methylpropyl)phenyl]hexanoate

methyl 2-[3-(2-methylpropyl)phenyl]hexanoate (PubChem CID 116545509) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is methyl 2-[3-(2-methylpropyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylpropyl)phenyl]hexanoate
PubChem CID116545509
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namemethyl 2-[3-(2-methylpropyl)phenyl]hexanoate
SMILESCCCCC(C(=O)OC)c1cccc(CC(C)C)c1
InChIInChI=1S/C17H26O2/c1-5-6-10-16(17(18)19-4)15-9-7-8-14(12-15)11-13(2)3/h7-9,12-13,16H,5-6,10-11H2,1-4H3
InChIKeyDRFFZJXIXYJKOS-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
methyl 2-phenylheptanoate
CID 143443478
methyl 2-(3-propylphenyl)butanoate
CID 116545494
1-[3-(2-methylpropyl)phenyl]nonan-1-ol
CID 115838202
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
1-[3-(2-methylpropyl)phenyl]nonylhydrazine
CID 105340725
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
(2S)-2-[3-(2-methylpropyl)phenyl]propanamide
CID 124743513
heptyl 2-phenylhexanoate
CID 67351180
N-methyl-1-[3-(2-methylpropyl)phenyl]heptan-1-amine
CID 105050603
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylpropyl)phenyl]hexanoate?
The IUPAC name of methyl 2-[3-(2-methylpropyl)phenyl]hexanoate (CID 116545509) is methyl 2-[3-(2-methylpropyl)phenyl]hexanoate.
What is the SMILES notation for methyl 2-[3-(2-methylpropyl)phenyl]hexanoate?
The canonical SMILES for methyl 2-[3-(2-methylpropyl)phenyl]hexanoate is CCCCC(C(=O)OC)c1cccc(CC(C)C)c1.
What is the InChIKey of methyl 2-[3-(2-methylpropyl)phenyl]hexanoate?
The InChIKey is DRFFZJXIXYJKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-6-10-16(17(18)19-4)15-9-7-8-14(12-15)11-13(2)3/h7-9,12-13,16H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 2-[3-(2-methylpropyl)phenyl]hexanoate?
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate has a molecular weight of 262.39 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylpropyl)phenyl]hexanoate is sourced from PubChem (CID 116545509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).