3,7-dimethyloct-6-enyl 3-phenylpropanoate

C19H28O2 — CID 118720733

IUPAC3,7-dimethyloct-6-enyl 3-phenylpropanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCc1ccccc1
InChIInChI=1S/C19H28O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,17H,7,9,12-15H2,1-3H3
InChIKeyHBISZDDJJBUBOY-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.93
Rot. Bonds9

About 3,7-dimethyloct-6-enyl 3-phenylpropanoate

3,7-dimethyloct-6-enyl 3-phenylpropanoate (PubChem CID 118720733) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3-phenylpropanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3-phenylpropanoate
PubChem CID118720733
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3,7-dimethyloct-6-enyl 3-phenylpropanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCc1ccccc1
InChIInChI=1S/C19H28O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,17H,7,9,12-15H2,1-3H3
InChIKeyHBISZDDJJBUBOY-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.93
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 3-phenylpropanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3-phenylpropanoate (CID 118720733) is 3,7-dimethyloct-6-enyl 3-phenylpropanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3-phenylpropanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3-phenylpropanoate is CC(C)=CCCC(C)CCOC(=O)CCc1ccccc1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3-phenylpropanoate?
The InChIKey is HBISZDDJJBUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,17H,7,9,12-15H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 3-phenylpropanoate?
3,7-dimethyloct-6-enyl 3-phenylpropanoate has a molecular weight of 288.43 g/mol, XLogP of 4.93, 9 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 3-phenylpropanoate is sourced from PubChem (CID 118720733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).