3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate

C17H21FO2 — CID 110178384

IUPAC3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FO2/c1-5-17(4,12-6-7-13(2)3)20-16(19)14-8-10-15(18)11-9-14/h5,7-11H,1,6,12H2,2-4H3
InChIKeyONIOHTMFUDIPGG-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.67
Rot. Bonds6

About 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate

3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate (PubChem CID 110178384) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
PubChem CID110178384
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FO2/c1-5-17(4,12-6-7-13(2)3)20-16(19)14-8-10-15(18)11-9-14/h5,7-11H,1,6,12H2,2-4H3
InChIKeyONIOHTMFUDIPGG-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.67
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-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate (CID 110178384) is 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate is C=CC(C)(CCC=C(C)C)OC(=O)c1ccc(F)cc1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate?
The InChIKey is ONIOHTMFUDIPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-5-17(4,12-6-7-13(2)3)20-16(19)14-8-10-15(18)11-9-14/h5,7-11H,1,6,12H2,2-4H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate?
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate has a molecular weight of 276.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate is sourced from PubChem (CID 110178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).