3,3-dimethyl-5-phenylpentanoic acid;ethane;propane

C18H32O2 — CID 142907500

IUPAC3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
SMILESCC.CC(C)(CCc1ccccc1)CC(=O)O.CCC
InChIInChI=1S/C13H18O2.C3H8.C2H6/c1-13(2,10-12(14)15)9-8-11-6-4-3-5-7-11;1-3-2;1-2/h3-7H,8-10H2,1-2H3,(H,14,15);3H2,1-2H3;1-2H3
InChIKeyWBHQYSAABVCIOA-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.56
Rot. Bonds5

About 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane

3,3-dimethyl-5-phenylpentanoic acid;ethane;propane (PubChem CID 142907500) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane.

Molecular Properties

Compound Name3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
PubChem CID142907500
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
SMILESCC.CC(C)(CCc1ccccc1)CC(=O)O.CCC
InChIInChI=1S/C13H18O2.C3H8.C2H6/c1-13(2,10-12(14)15)9-8-11-6-4-3-5-7-11;1-3-2;1-2/h3-7H,8-10H2,1-2H3,(H,14,15);3H2,1-2H3;1-2H3
InChIKeyWBHQYSAABVCIOA-UHFFFAOYSA-N
XLogP5.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
5-(4-iodophenyl)-3,3-dimethylpentanoic acid
CID 62930555
3,3-dimethyl-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 63535833
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
3,3-dimethyl-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 62930718
3-(azepan-1-yl)-3-methyl-5-phenylpentanoic acid
CID 64528496
4-benzylselanyl-3,3-dimethylbutanoic acid
CID 561464
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane?
The IUPAC name of 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane (CID 142907500) is 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane.
What is the SMILES notation for 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane?
The canonical SMILES for 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane is CC.CC(C)(CCc1ccccc1)CC(=O)O.CCC.
What is the InChIKey of 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane?
The InChIKey is WBHQYSAABVCIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C3H8.C2H6/c1-13(2,10-12(14)15)9-8-11-6-4-3-5-7-11;1-3-2;1-2/h3-7H,8-10H2,1-2H3,(H,14,15);3H2,1-2H3;1-2H3.
What are the key properties of 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane?
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane has a molecular weight of 280.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-phenylpentanoic acid;ethane;propane is sourced from PubChem (CID 142907500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).