(2-methyl-1-phenylbutan-2-yl) butanoate

C15H22O2 — CID 174407346

IUPAC(2-methyl-1-phenylbutan-2-yl) butanoate
SMILESCCCC(=O)OC(C)(CC)Cc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-9-14(16)17-15(3,5-2)12-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyNCVOSEMZPWSTKJ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.74
Rot. Bonds6

About (2-methyl-1-phenylbutan-2-yl) butanoate

(2-methyl-1-phenylbutan-2-yl) butanoate (PubChem CID 174407346) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2-methyl-1-phenylbutan-2-yl) butanoate.

Molecular Properties

Compound Name(2-methyl-1-phenylbutan-2-yl) butanoate
PubChem CID174407346
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2-methyl-1-phenylbutan-2-yl) butanoate
SMILESCCCC(=O)OC(C)(CC)Cc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-9-14(16)17-15(3,5-2)12-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyNCVOSEMZPWSTKJ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate
CID 163507515
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
CID 118892554
3-benzyl-3-methoxyheptan-4-one
CID 83226742
(2-phenylacetyl) butanoate
CID 54432060
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid
CID 54187155
3-amino-3-benzylheptan-4-one;hydrochloride
CID 174586501
2-benzyl-2-hydroxybutanoic acid
CID 22013212
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylbutan-2-yl) butanoate?
The IUPAC name of (2-methyl-1-phenylbutan-2-yl) butanoate (CID 174407346) is (2-methyl-1-phenylbutan-2-yl) butanoate.
What is the SMILES notation for (2-methyl-1-phenylbutan-2-yl) butanoate?
The canonical SMILES for (2-methyl-1-phenylbutan-2-yl) butanoate is CCCC(=O)OC(C)(CC)Cc1ccccc1.
What is the InChIKey of (2-methyl-1-phenylbutan-2-yl) butanoate?
The InChIKey is NCVOSEMZPWSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-9-14(16)17-15(3,5-2)12-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3.
What are the key properties of (2-methyl-1-phenylbutan-2-yl) butanoate?
(2-methyl-1-phenylbutan-2-yl) butanoate has a molecular weight of 234.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylbutan-2-yl) butanoate is sourced from PubChem (CID 174407346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).