ethane;methyl 2-methyl-3-phenylbutanoate

C14H22O2 — CID 161408482

IUPACethane;methyl 2-methyl-3-phenylbutanoate
SMILESCC.COC(=O)C(C)C(C)c1ccccc1
InChIInChI=1S/C12H16O2.C2H6/c1-9(10(2)12(13)14-3)11-7-5-4-6-8-11;1-2/h4-10H,1-3H3;1-2H3
InChIKeyVVDUXGGLKMTNSV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds3

About ethane;methyl 2-methyl-3-phenylbutanoate

ethane;methyl 2-methyl-3-phenylbutanoate (PubChem CID 161408482) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;methyl 2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-3-phenylbutanoate
PubChem CID161408482
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethane;methyl 2-methyl-3-phenylbutanoate
SMILESCC.COC(=O)C(C)C(C)c1ccccc1
InChIInChI=1S/C12H16O2.C2H6/c1-9(10(2)12(13)14-3)11-7-5-4-6-8-11;1-2/h4-10H,1-3H3;1-2H3
InChIKeyVVDUXGGLKMTNSV-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
2-methyl-3-phenylbutanoic acid
CID 29759
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-3-phenylbutanoate?
The IUPAC name of ethane;methyl 2-methyl-3-phenylbutanoate (CID 161408482) is ethane;methyl 2-methyl-3-phenylbutanoate.
What is the SMILES notation for ethane;methyl 2-methyl-3-phenylbutanoate?
The canonical SMILES for ethane;methyl 2-methyl-3-phenylbutanoate is CC.COC(=O)C(C)C(C)c1ccccc1.
What is the InChIKey of ethane;methyl 2-methyl-3-phenylbutanoate?
The InChIKey is VVDUXGGLKMTNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-9(10(2)12(13)14-3)11-7-5-4-6-8-11;1-2/h4-10H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-3-phenylbutanoate?
ethane;methyl 2-methyl-3-phenylbutanoate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-3-phenylbutanoate is sourced from PubChem (CID 161408482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).