6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one

C21H26O — CID 134843680

IUPAC6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C=Cc2cc(C)ccc21
InChIInChI=1S/C21H26O/c1-15(2)10-12-21(13-11-16(3)4)19-8-6-17(5)14-18(19)7-9-20(21)22/h6-11,14H,12-13H2,1-5H3
InChIKeyDSBBWYWJXQCBDX-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.54
Rot. Bonds4

About 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one

6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one (PubChem CID 134843680) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one.

Molecular Properties

Compound Name6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one
PubChem CID134843680
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C=Cc2cc(C)ccc21
InChIInChI=1S/C21H26O/c1-15(2)10-12-21(13-11-16(3)4)19-8-6-17(5)14-18(19)7-9-20(21)22/h6-11,14H,12-13H2,1-5H3
InChIKeyDSBBWYWJXQCBDX-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Menadione
CID 4055
Phylloquinone
CID 5284607
Vitamin K
CID 5280483
Menatetrenone
CID 5282367
Celestolide
CID 61585
Tonalide
CID 89440
2-Acetylnaphthalene
CID 7122
Miltirone
CID 160142
2-Methylanthraquinone
CID 6773
2,4-Dimethylacetophenone
CID 6985
2-Ethylanthraquinone
CID 6772
Menaquinone 7
CID 5287554

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one?
The IUPAC name of 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one (CID 134843680) is 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one.
What is the SMILES notation for 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one?
The canonical SMILES for 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one is CC(C)=CCC1(CC=C(C)C)C(=O)C=Cc2cc(C)ccc21.
What is the InChIKey of 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one?
The InChIKey is DSBBWYWJXQCBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-15(2)10-12-21(13-11-16(3)4)19-8-6-17(5)14-18(19)7-9-20(21)22/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one?
6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one has a molecular weight of 294.44 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one is sourced from PubChem (CID 134843680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).