2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one

C16H22O2 — CID 56980350

IUPAC2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one
SMILESCCCC(CC)OC(=C=O)Cc1ccccc1C
InChIInChI=1S/C16H22O2/c1-4-8-15(5-2)18-16(12-17)11-14-10-7-6-9-13(14)3/h6-7,9-10,15H,4-5,8,11H2,1-3H3
InChIKeyGLJUWCSPRRKVSR-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.85
Rot. Bonds7

About 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one

2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one (PubChem CID 56980350) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one.

Molecular Properties

Compound Name2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one
PubChem CID56980350
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one
SMILESCCCC(CC)OC(=C=O)Cc1ccccc1C
InChIInChI=1S/C16H22O2/c1-4-8-15(5-2)18-16(12-17)11-14-10-7-6-9-13(14)3/h6-7,9-10,15H,4-5,8,11H2,1-3H3
InChIKeyGLJUWCSPRRKVSR-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

hexan-3-yl 2-(2,4-dimethylphenyl)benzoate
CID 118040490
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
N-(1-cyanobutyl)-2-(2-methylphenyl)acetamide
CID 61119098
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
2-(2-methylphenyl)acetic acid
CID 67440217
1-methyl-2-(2-methylidenebutyl)benzene
CID 123760109
4-(2-methylphenyl)-1-propoxybutan-2-ol
CID 105111883
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
4-methyl-1-(2-methylphenyl)heptan-3-one
CID 107891244

Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one?
The IUPAC name of 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one (CID 56980350) is 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one.
What is the SMILES notation for 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one?
The canonical SMILES for 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one is CCCC(CC)OC(=C=O)Cc1ccccc1C.
What is the InChIKey of 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one?
The InChIKey is GLJUWCSPRRKVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-8-15(5-2)18-16(12-17)11-14-10-7-6-9-13(14)3/h6-7,9-10,15H,4-5,8,11H2,1-3H3.
What are the key properties of 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one?
2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yloxy-3-(2-methylphenyl)prop-1-en-1-one is sourced from PubChem (CID 56980350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).