(6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate

C17H21FO2 — CID 149299812

IUPAC(6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)(C)C2=C1C=CC(C)(F)C=C2
InChIInChI=1S/C17H21FO2/c1-11(2)15(19)20-14-10-16(3,4)13-7-9-17(5,18)8-6-12(13)14/h6-9,14H,1,10H2,2-5H3
InChIKeyXWNHRRCMFXZWFH-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.05
Rot. Bonds2

About (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate

(6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate (PubChem CID 149299812) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate
PubChem CID149299812
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)(C)C2=C1C=CC(C)(F)C=C2
InChIInChI=1S/C17H21FO2/c1-11(2)15(19)20-14-10-16(3,4)13-7-9-17(5,18)8-6-12(13)14/h6-9,14H,1,10H2,2-5H3
InChIKeyXWNHRRCMFXZWFH-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate (CID 149299812) is (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C)(C)C2=C1C=CC(C)(F)C=C2.
What is the InChIKey of (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate?
The InChIKey is XWNHRRCMFXZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-11(2)15(19)20-14-10-16(3,4)13-7-9-17(5,18)8-6-12(13)14/h6-9,14H,1,10H2,2-5H3.
What are the key properties of (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate?
(6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate has a molecular weight of 276.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,3,6-trimethyl-1,2-dihydroazulen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 149299812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).