[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate

C23H36O2 — CID 54312651

IUPAC[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
SMILESCCc1cc(CCC[C@@H](C)CCC=C(C)C)cc(CC)c1OC(C)=O
InChIInChI=1S/C23H36O2/c1-7-21-15-20(16-22(8-2)23(21)25-19(6)24)14-10-13-18(5)12-9-11-17(3)4/h11,15-16,18H,7-10,12-14H2,1-6H3/t18-/m0/s1
InChIKeySLZJCADSEOXSCX-SFHVURJKSA-N
MW344.54 g/mol
LogP6.44
Rot. Bonds10

About [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate

[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate (PubChem CID 54312651) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate.

Molecular Properties

Compound Name[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
PubChem CID54312651
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
SMILESCCc1cc(CCC[C@@H](C)CCC=C(C)C)cc(CC)c1OC(C)=O
InChIInChI=1S/C23H36O2/c1-7-21-15-20(16-22(8-2)23(21)25-19(6)24)14-10-13-18(5)12-9-11-17(3)4/h11,15-16,18H,7-10,12-14H2,1-6H3/t18-/m0/s1
InChIKeySLZJCADSEOXSCX-SFHVURJKSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545574
[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate
CID 57062358
8,12-dimethyltridec-11-en-4-one
CID 71359316
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
CID 123174361
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
2,6-dimethyl-10-(trideuteriomethyl)dodec-2-ene
CID 11252860
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
2,6,10-trimethylundec-2-ene
CID 14805750
2-(4,8-dimethylnon-3-enyl)-6-(4,8-dimethylnon-7-enyl)anthracene-9,10-diol
CID 123850920
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
ethyl N-(4,8-dimethylnon-7-enyl)carbamate
CID 89346957

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate?
The IUPAC name of [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate (CID 54312651) is [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate.
What is the SMILES notation for [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate?
The canonical SMILES for [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate is CCc1cc(CCC[C@@H](C)CCC=C(C)C)cc(CC)c1OC(C)=O.
What is the InChIKey of [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate?
The InChIKey is SLZJCADSEOXSCX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36O2/c1-7-21-15-20(16-22(8-2)23(21)25-19(6)24)14-10-13-18(5)12-9-11-17(3)4/h11,15-16,18H,7-10,12-14H2,1-6H3/t18-/m0/s1.
What are the key properties of [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate?
[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate has a molecular weight of 344.54 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate is sourced from PubChem (CID 54312651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).