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

C18H32O — CID 144564568

IUPACethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
SMILESCC.CC.CC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H20O.2C2H6/c1-10(2)9-13-5-7-14(8-6-13)11(3)12(4)15;2*1-2/h5-8,10-11H,9H2,1-4H3;2*1-2H3
InChIKeyZVNRXHIJXSBTDB-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.63
Rot. Bonds4

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

ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one (PubChem CID 144564568) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one.

Molecular Properties

Compound Nameethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
PubChem CID144564568
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Nameethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
SMILESCC.CC.CC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H20O.2C2H6/c1-10(2)9-13-5-7-14(8-6-13)11(3)12(4)15;2*1-2/h5-8,10-11H,9H2,1-4H3;2*1-2H3
InChIKeyZVNRXHIJXSBTDB-UHFFFAOYSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one?
The IUPAC name of ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one (CID 144564568) is ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one.
What is the SMILES notation for ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one?
The canonical SMILES for ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one is CC.CC.CC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one?
The InChIKey is ZVNRXHIJXSBTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.2C2H6/c1-10(2)9-13-5-7-14(8-6-13)11(3)12(4)15;2*1-2/h5-8,10-11H,9H2,1-4H3;2*1-2H3.
What are the key properties of ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one?
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one has a molecular weight of 264.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one is sourced from PubChem (CID 144564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).