3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate

C19H28O2 — CID 118720731

IUPAC3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate
SMILESCC(C)=CCCC(C)CCOC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H28O2/c1-15(2)6-5-7-16(3)12-13-21-19(20)14-18-10-8-17(4)9-11-18/h6,8-11,16H,5,7,12-14H2,1-4H3
InChIKeyATRHMYBTXURSMN-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.85
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate

3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate (PubChem CID 118720731) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate
PubChem CID118720731
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate
SMILESCC(C)=CCCC(C)CCOC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H28O2/c1-15(2)6-5-7-16(3)12-13-21-19(20)14-18-10-8-17(4)9-11-18/h6,8-11,16H,5,7,12-14H2,1-4H3
InChIKeyATRHMYBTXURSMN-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate (CID 118720731) is 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate is CC(C)=CCCC(C)CCOC(=O)Cc1ccc(C)cc1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate?
The InChIKey is ATRHMYBTXURSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-15(2)6-5-7-16(3)12-13-21-19(20)14-18-10-8-17(4)9-11-18/h6,8-11,16H,5,7,12-14H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate?
3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate has a molecular weight of 288.43 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-(4-methylphenyl)acetate is sourced from PubChem (CID 118720731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).