3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one

C20H30O2 — CID 12992274

IUPAC3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one
SMILESCCCCC1(CCCC)Cc2ccccc2C(=O)C1(O)CC
InChIInChI=1S/C20H30O2/c1-4-7-13-19(14-8-5-2)15-16-11-9-10-12-17(16)18(21)20(19,22)6-3/h9-12,22H,4-8,13-15H2,1-3H3
InChIKeyQMRYGDWCHXAZDU-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.93
Rot. Bonds7

About 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one

3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one (PubChem CID 12992274) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one.

Molecular Properties

Compound Name3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one
PubChem CID12992274
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one
SMILESCCCCC1(CCCC)Cc2ccccc2C(=O)C1(O)CC
InChIInChI=1S/C20H30O2/c1-4-7-13-19(14-8-5-2)15-16-11-9-10-12-17(16)18(21)20(19,22)6-3/h9-12,22H,4-8,13-15H2,1-3H3
InChIKeyQMRYGDWCHXAZDU-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methoxymethyl)-2-propyl-3H-inden-1-one
CID 85221992
2,2-diethoxy-3H-inden-1-one
CID 11557601
2-(3H-inden-1-yl)-2-propyl-3H-inden-1-one
CID 20693123
2,2-diethyl-4H-naphthalene-1,3-dione
CID 173029100
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
CID 174499358
CID 174499358
2-ethyl-2-(3H-inden-1-yl)-3H-inden-1-one
CID 44614047
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
CID 102588969
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
2,2-bis(trifluoromethyl)-3H-inden-1-one
CID 10015841

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one?
The IUPAC name of 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one (CID 12992274) is 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one.
What is the SMILES notation for 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one?
The canonical SMILES for 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one is CCCCC1(CCCC)Cc2ccccc2C(=O)C1(O)CC.
What is the InChIKey of 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one?
The InChIKey is QMRYGDWCHXAZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-4-7-13-19(14-8-5-2)15-16-11-9-10-12-17(16)18(21)20(19,22)6-3/h9-12,22H,4-8,13-15H2,1-3H3.
What are the key properties of 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one?
3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one is sourced from PubChem (CID 12992274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).