1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate

C20H30O3 — CID 175155853

IUPAC1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate
SMILESC=CC(C)(CCCC(C)C)OCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C20H30O3/c1-6-20(5,14-10-11-16(2)3)22-15-19(21)23-17(4)18-12-8-7-9-13-18/h6-9,12-13,16-17H,1,10-11,14-15H2,2-5H3
InChIKeyWSRIKMBOGIABRP-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.08
Rot. Bonds10

About 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate

1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate (PubChem CID 175155853) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate.

Molecular Properties

Compound Name1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate
PubChem CID175155853
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate
SMILESC=CC(C)(CCCC(C)C)OCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C20H30O3/c1-6-20(5,14-10-11-16(2)3)22-15-19(21)23-17(4)18-12-8-7-9-13-18/h6-9,12-13,16-17H,1,10-11,14-15H2,2-5H3
InChIKeyWSRIKMBOGIABRP-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-phenylethyl prop-2-enoate
CID 175321764
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
1-phenylethyl 6-amino-4,4-dimethylhexanoate
CID 65285278
ethanol;1-phenylethyl propanoate
CID 175279617
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
methane;1-phenylethyl butanoate
CID 175131064
ethenyl 1-phenylethyl carbonate
CID 11008749
bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
CID 140996033
1-phenylethyl 2-butyloctanoate
CID 129279140
2,6-dichloro-N-(3,7-dimethyloct-1-en-3-yloxy)aniline
CID 175463115

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate?
The IUPAC name of 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate (CID 175155853) is 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate.
What is the SMILES notation for 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate?
The canonical SMILES for 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate is C=CC(C)(CCCC(C)C)OCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate?
The InChIKey is WSRIKMBOGIABRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-20(5,14-10-11-16(2)3)22-15-19(21)23-17(4)18-12-8-7-9-13-18/h6-9,12-13,16-17H,1,10-11,14-15H2,2-5H3.
What are the key properties of 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate?
1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate has a molecular weight of 318.46 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-(3,7-dimethyloct-1-en-3-yloxy)acetate is sourced from PubChem (CID 175155853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).