(4-methoxy-2-methylbutyl) 3-phenylpropanoate

C15H22O3 — CID 91702047

IUPAC(4-methoxy-2-methylbutyl) 3-phenylpropanoate
SMILESCOCCC(C)COC(=O)CCc1ccccc1
InChIInChI=1S/C15H22O3/c1-13(10-11-17-2)12-18-15(16)9-8-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyWPOYFKUIUGDUNE-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.84
Rot. Bonds8

About (4-methoxy-2-methylbutyl) 3-phenylpropanoate

(4-methoxy-2-methylbutyl) 3-phenylpropanoate (PubChem CID 91702047) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-methoxy-2-methylbutyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(4-methoxy-2-methylbutyl) 3-phenylpropanoate
PubChem CID91702047
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4-methoxy-2-methylbutyl) 3-phenylpropanoate
SMILESCOCCC(C)COC(=O)CCc1ccccc1
InChIInChI=1S/C15H22O3/c1-13(10-11-17-2)12-18-15(16)9-8-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyWPOYFKUIUGDUNE-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-methylnonyl 9-phenylnonanoate
CID 153439717
(4-methoxy-2-methylbutyl) 4-oxopentanoate
CID 18345462
8-methylnonyl 3-phenylpropanoate
CID 129279386
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 4-methylpentanoate
CID 69256004
3-amino-1-methoxy-7-phenylheptan-4-one
CID 116567219
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
[(2S)-4-methoxy-2-methylbutyl]benzene
CID 70313401

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylbutyl) 3-phenylpropanoate?
The IUPAC name of (4-methoxy-2-methylbutyl) 3-phenylpropanoate (CID 91702047) is (4-methoxy-2-methylbutyl) 3-phenylpropanoate.
What is the SMILES notation for (4-methoxy-2-methylbutyl) 3-phenylpropanoate?
The canonical SMILES for (4-methoxy-2-methylbutyl) 3-phenylpropanoate is COCCC(C)COC(=O)CCc1ccccc1.
What is the InChIKey of (4-methoxy-2-methylbutyl) 3-phenylpropanoate?
The InChIKey is WPOYFKUIUGDUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(10-11-17-2)12-18-15(16)9-8-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of (4-methoxy-2-methylbutyl) 3-phenylpropanoate?
(4-methoxy-2-methylbutyl) 3-phenylpropanoate has a molecular weight of 250.34 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylbutyl) 3-phenylpropanoate is sourced from PubChem (CID 91702047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).