ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one

C16H26O2 — CID 176935151

IUPACethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
SMILESCC.CC(=O)CCc1cccc(OCC(C)C)c1
InChIInChI=1S/C14H20O2.C2H6/c1-11(2)10-16-14-6-4-5-13(9-14)8-7-12(3)15;1-2/h4-6,9,11H,7-8,10H2,1-3H3;1-2H3
InChIKeyNATMKYWOCAQSDD-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.27
Rot. Bonds6

About ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one

ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 176935151) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Nameethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
PubChem CID176935151
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
SMILESCC.CC(=O)CCc1cccc(OCC(C)C)c1
InChIInChI=1S/C14H20O2.C2H6/c1-11(2)10-16-14-6-4-5-13(9-14)8-7-12(3)15;1-2/h4-6,9,11H,7-8,10H2,1-3H3;1-2H3
InChIKeyNATMKYWOCAQSDD-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-[3-(2-methylpropoxy)phenyl]propan-1-one
CID 82185645
ethane;4-[3-[2-(phosphanylamino)ethoxy]phenyl]butan-2-one
CID 142368969
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
3-[3-(2-methylpropoxy)phenyl]-1-phenylpropan-1-ol
CID 82185180
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
4-[3-[2-(ethylamino)ethoxy]phenyl]butan-2-one;molecular hydrogen
CID 142365474
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
CID 23136278
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one?
The IUPAC name of ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one (CID 176935151) is ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one?
The canonical SMILES for ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one is CC.CC(=O)CCc1cccc(OCC(C)C)c1.
What is the InChIKey of ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one?
The InChIKey is NATMKYWOCAQSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C2H6/c1-11(2)10-16-14-6-4-5-13(9-14)8-7-12(3)15;1-2/h4-6,9,11H,7-8,10H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one?
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 176935151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).