2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid

C15H20O3 — CID 88730678

IUPAC2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid
SMILESCC(CCCCc1ccccc1)C1(C(=O)O)CO1
InChIInChI=1S/C15H20O3/c1-12(15(11-18-15)14(16)17)7-5-6-10-13-8-3-2-4-9-13/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,17)
InChIKeyYXSXOTIWYAVBEJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.89
Rot. Bonds7

About 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid

2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid (PubChem CID 88730678) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid
PubChem CID88730678
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid
SMILESCC(CCCCc1ccccc1)C1(C(=O)O)CO1
InChIInChI=1S/C15H20O3/c1-12(15(11-18-15)14(16)17)7-5-6-10-13-8-3-2-4-9-13/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,17)
InChIKeyYXSXOTIWYAVBEJ-UHFFFAOYSA-N
XLogP2.89
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-phenylhexan-2-one
CID 59396975
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
2-(8-phenyloctyl)propanedioic acid
CID 20544236
(2S)-6-phenylhexane-2-sulfonate
CID 86738785
sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate
CID 88684734
2-methyl-7-phenylheptan-3-ol
CID 10976646
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
5-methylheptylbenzene
CID 564254
2-methyl-7-phenylheptan-3-one
CID 13129845
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid?
The IUPAC name of 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid (CID 88730678) is 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid.
What is the SMILES notation for 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid?
The canonical SMILES for 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid is CC(CCCCc1ccccc1)C1(C(=O)O)CO1.
What is the InChIKey of 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid?
The InChIKey is YXSXOTIWYAVBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(15(11-18-15)14(16)17)7-5-6-10-13-8-3-2-4-9-13/h2-4,8-9,12H,5-7,10-11H2,1H3,(H,16,17).
What are the key properties of 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid?
2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid is sourced from PubChem (CID 88730678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).