3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid

C28H38O5 — CID 143079797

IUPAC3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
SMILESCC(CCCC=O)(CC(=O)O)c1ccccc1.CCCCC(C)(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18O3.C14H20O2/c1-14(11-13(16)17,9-5-6-10-15)12-7-3-2-4-8-12;1-3-4-10-14(2,11-13(15)16)12-8-6-5-7-9-12/h2-4,7-8,10H,5-6,9,11H2,1H3,(H,16,17);5-9H,3-4,10-11H2,1-2H3,(H,15,16)
InChIKeyKALHMTZLNJXSAJ-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.40
Rot. Bonds13

About 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid

3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid (PubChem CID 143079797) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid.

Molecular Properties

Compound Name3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
PubChem CID143079797
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
SMILESCC(CCCC=O)(CC(=O)O)c1ccccc1.CCCCC(C)(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18O3.C14H20O2/c1-14(11-13(16)17,9-5-6-10-15)12-7-3-2-4-8-12;1-3-4-10-14(2,11-13(15)16)12-8-6-5-7-9-12/h2-4,7-8,10H,5-6,9,11H2,1H3,(H,16,17);5-9H,3-4,10-11H2,1-2H3,(H,15,16)
InChIKeyKALHMTZLNJXSAJ-UHFFFAOYSA-N
XLogP6.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
2-butyl-2-phenylpentanedioic acid
CID 67892428
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
3-butyl-3-phenylheptan-2-one
CID 11776692
2,2-diphenylhexanamide;hydrochloride
CID 142429226
4-methyl-4-phenylheptan-1-ol
CID 90978334
decanal;1-phenylethanone
CID 161488656
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
3-hydroxy-3-phenylheptanamide
CID 11253019
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid?
The IUPAC name of 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid (CID 143079797) is 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid.
What is the SMILES notation for 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid?
The canonical SMILES for 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid is CC(CCCC=O)(CC(=O)O)c1ccccc1.CCCCC(C)(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid?
The InChIKey is KALHMTZLNJXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.C14H20O2/c1-14(11-13(16)17,9-5-6-10-15)12-7-3-2-4-8-12;1-3-4-10-14(2,11-13(15)16)12-8-6-5-7-9-12/h2-4,7-8,10H,5-6,9,11H2,1H3,(H,16,17);5-9H,3-4,10-11H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid?
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid has a molecular weight of 454.61 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid is sourced from PubChem (CID 143079797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).