2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one

C44H54O3 — CID 174319383

IUPAC2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)(C)OCCC(C)(C)Oc1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1
InChIInChI=1S/C44H54O3/c1-31(2)41(45)25-26-43(6,7)46-28-27-44(8,9)47-42-39(33(4)36-21-15-11-16-22-36)29-38(32(3)35-19-13-10-14-20-35)30-40(42)34(5)37-23-17-12-18-24-37/h10-24,29-30,32-34H,1,25-28H2,2-9H3
InChIKeyFXXIMUVQKPQZJG-UHFFFAOYSA-N
MW630.91 g/mol
LogP11.41
Rot. Bonds16

About 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one

2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one (PubChem CID 174319383) has the molecular formula C44H54O3 and a molecular weight of 630.91 g/mol. Its IUPAC name is 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one.

Molecular Properties

Compound Name2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one
PubChem CID174319383
Molecular FormulaC44H54O3
Molecular Weight630.91 g/mol
Exact Mass630.41
IUPAC Name2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)(C)OCCC(C)(C)Oc1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1
InChIInChI=1S/C44H54O3/c1-31(2)41(45)25-26-43(6,7)46-28-27-44(8,9)47-42-39(33(4)36-21-15-11-16-22-36)29-38(32(3)35-19-13-10-14-20-35)30-40(42)34(5)37-23-17-12-18-24-37/h10-24,29-30,32-34H,1,25-28H2,2-9H3
InChIKeyFXXIMUVQKPQZJG-UHFFFAOYSA-N
XLogP11.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one with MolForge

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Related Compounds

2-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-1,3,5-tris(1-phenylethyl)benzene
CID 130350859
[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 121306738
2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
CID 68867034
2-[2-(3-methylbutoxy)propan-2-yl]-1,3,5-tris(1-phenylethyl)benzene
CID 91087300
2-[2,4,6-tris(1-phenylethyl)phenoxy]ethyl dihydrogen phosphate
CID 22978799
6-amino-2-methyl-6-phenylhex-1-en-3-one
CID 116570824
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
[2,6-bis(1-phenylethyl)-4-[1-[4-(1-phenylethyl)phenyl]ethyl]phenyl]methanol;methane
CID 158802714
1-ethyl-2,4-bis(1-phenylethyl)benzene
CID 3019817
2-[4-methyl-2,6-bis(1-phenylethyl)phenoxy]ethyl sulfate
CID 153310753
trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
CID 161017338
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one?
The IUPAC name of 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one (CID 174319383) is 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one.
What is the SMILES notation for 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one?
The canonical SMILES for 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one is C=C(C)C(=O)CCC(C)(C)OCCC(C)(C)Oc1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1.
What is the InChIKey of 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one?
The InChIKey is FXXIMUVQKPQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O3/c1-31(2)41(45)25-26-43(6,7)46-28-27-44(8,9)47-42-39(33(4)36-21-15-11-16-22-36)29-38(32(3)35-19-13-10-14-20-35)30-40(42)34(5)37-23-17-12-18-24-37/h10-24,29-30,32-34H,1,25-28H2,2-9H3.
What are the key properties of 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one?
2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one has a molecular weight of 630.91 g/mol, XLogP of 11.41, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one is sourced from PubChem (CID 174319383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).