4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid

C25H34O3 — CID 143556675

IUPAC4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid
SMILESCC.CC(=O)CCc1ccc(C2CCCC2)cc1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O.C8H8O2.C2H6/c1-12(16)6-7-13-8-10-15(11-9-13)14-4-2-3-5-14;1-6-3-2-4-7(5-6)8(9)10;1-2/h8-11,14H,2-7H2,1H3;2-5H,1H3,(H,9,10);1-2H3
InChIKeyCBQCITXKUPLDOY-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.59
Rot. Bonds5

About 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid

4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid (PubChem CID 143556675) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid
PubChem CID143556675
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid
SMILESCC.CC(=O)CCc1ccc(C2CCCC2)cc1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O.C8H8O2.C2H6/c1-12(16)6-7-13-8-10-15(11-9-13)14-4-2-3-5-14;1-6-3-2-4-7(5-6)8(9)10;1-2/h8-11,14H,2-7H2,1H3;2-5H,1H3,(H,9,10);1-2H3
InChIKeyCBQCITXKUPLDOY-UHFFFAOYSA-N
XLogP6.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyclobutylphenyl)butan-2-one
CID 116506735
3-methylbenzoic acid
CID 7418
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
3-(4-cyclohexylphenoxy)benzoic acid
CID 15225599
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
N-cyclooctyl-3-methylbenzamide
CID 966011
3-methylbenzoic acid;nitrous acid
CID 175097452
cyclobutylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052735
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid?
The IUPAC name of 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid (CID 143556675) is 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid.
What is the SMILES notation for 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid?
The canonical SMILES for 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid is CC.CC(=O)CCc1ccc(C2CCCC2)cc1.Cc1cccc(C(=O)O)c1.
What is the InChIKey of 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid?
The InChIKey is CBQCITXKUPLDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O.C8H8O2.C2H6/c1-12(16)6-7-13-8-10-15(11-9-13)14-4-2-3-5-14;1-6-3-2-4-7(5-6)8(9)10;1-2/h8-11,14H,2-7H2,1H3;2-5H,1H3,(H,9,10);1-2H3.
What are the key properties of 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid?
4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid has a molecular weight of 382.54 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid is sourced from PubChem (CID 143556675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).