[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate

C21H32O3 — CID 57062358

IUPAC[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCCC(C)CCC=C(C)C)c(C)c1C
InChIInChI=1S/C21H32O3/c1-14(2)9-8-10-15(3)11-12-23-20-13-16(4)21(24-19(7)22)18(6)17(20)5/h9,13,15H,8,10-12H2,1-7H3
InChIKeyBCLZYYYKFPFOJC-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.69
Rot. Bonds8

About [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate

[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate (PubChem CID 57062358) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate
PubChem CID57062358
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCCC(C)CCC=C(C)C)c(C)c1C
InChIInChI=1S/C21H32O3/c1-14(2)9-8-10-15(3)11-12-23-20-13-16(4)21(24-19(7)22)18(6)17(20)5/h9,13,15H,8,10-12H2,1-7H3
InChIKeyBCLZYYYKFPFOJC-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
CID 54312651
2-(3,7-dimethyloct-6-enoxy)pyrimidine
CID 139618937
[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate
CID 139690584
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide
CID 102146750
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
8-(3,7-dimethyloct-6-enoxy)quinoline
CID 70351839
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
CID 69379924
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860

Frequently Asked Questions

What is the IUPAC name of [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate (CID 57062358) is [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCCC(C)CCC=C(C)C)c(C)c1C.
What is the InChIKey of [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate?
The InChIKey is BCLZYYYKFPFOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)9-8-10-15(3)11-12-23-20-13-16(4)21(24-19(7)22)18(6)17(20)5/h9,13,15H,8,10-12H2,1-7H3.
What are the key properties of [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate?
[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate has a molecular weight of 332.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 57062358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).