(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one

C28H38OSe — CID 162691827

IUPAC(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one
SMILESCC(C)=CCC[C@H](C)CCC[C@@H](C)[Se][C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H38OSe/c1-22(2)13-11-14-23(3)15-12-16-24(4)30-28(26-19-9-6-10-20-26)21-27(29)25-17-7-5-8-18-25/h5-10,13,17-20,23-24,28H,11-12,14-16,21H2,1-4H3/t23-,24+,28+/m0/s1
InChIKeyHDDIOTIKMOTBPG-VYKTZEHYSA-N
MW469.57 g/mol
LogP8.07
Rot. Bonds13

About (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one

(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one (PubChem CID 162691827) has the molecular formula C28H38OSe and a molecular weight of 469.57 g/mol. Its IUPAC name is (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one
PubChem CID162691827
Molecular FormulaC28H38OSe
Molecular Weight469.57 g/mol
Exact Mass470.21
IUPAC Name(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one
SMILESCC(C)=CCC[C@H](C)CCC[C@@H](C)[Se][C@H](CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H38OSe/c1-22(2)13-11-14-23(3)15-12-16-24(4)30-28(26-19-9-6-10-20-26)21-27(29)25-17-7-5-8-18-25/h5-10,13,17-20,23-24,28H,11-12,14-16,21H2,1-4H3/t23-,24+,28+/m0/s1
InChIKeyHDDIOTIKMOTBPG-VYKTZEHYSA-N
XLogP8.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one
CID 139438486
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
CID 173379331
4,8,13,17-tetramethyloctadec-16-ene-2,11-dione
CID 87880909
2,6,10-trimethylundec-2-ene
CID 14805750
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid
CID 146442226
methyl (2R)-2-[[(3R)-3,7-dimethyloct-6-enoyl]amino]-2-phenylacetate
CID 10781755
5,9-dimethyldec-8-enoic acid;3,7-dimethyloct-6-enoic acid
CID 175919951
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one?
The IUPAC name of (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one (CID 162691827) is (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one.
What is the SMILES notation for (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one?
The canonical SMILES for (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one is CC(C)=CCC[C@H](C)CCC[C@@H](C)[Se][C@H](CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one?
The InChIKey is HDDIOTIKMOTBPG-VYKTZEHYSA-N. The full InChI is InChI=1S/C28H38OSe/c1-22(2)13-11-14-23(3)15-12-16-24(4)30-28(26-19-9-6-10-20-26)21-27(29)25-17-7-5-8-18-25/h5-10,13,17-20,23-24,28H,11-12,14-16,21H2,1-4H3/t23-,24+,28+/m0/s1.
What are the key properties of (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one?
(3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one has a molecular weight of 469.57 g/mol, XLogP of 8.07, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R,6R)-6,10-dimethylundec-9-en-2-yl]selanyl-1,3-diphenylpropan-1-one is sourced from PubChem (CID 162691827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).