2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one

C17H22O2 — CID 89098107

IUPAC2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESC=CC1(CCCC)CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C17H22O2/c1-4-6-10-17(5-2)11-9-13-12-14(19-3)7-8-15(13)16(17)18/h5,7-8,12H,2,4,6,9-11H2,1,3H3
InChIKeyQZDVRXBPLAQHHP-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.19
Rot. Bonds5

About 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one

2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 89098107) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID89098107
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESC=CC1(CCCC)CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C17H22O2/c1-4-6-10-17(5-2)11-9-13-12-14(19-3)7-8-15(13)16(17)18/h5,7-8,12H,2,4,6,9-11H2,1,3H3
InChIKeyQZDVRXBPLAQHHP-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.19
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 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one (CID 89098107) is 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one is C=CC1(CCCC)CCc2cc(OC)ccc2C1=O.
What is the InChIKey of 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is QZDVRXBPLAQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-6-10-17(5-2)11-9-13-12-14(19-3)7-8-15(13)16(17)18/h5,7-8,12H,2,4,6,9-11H2,1,3H3.
What are the key properties of 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one?
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 89098107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).