4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one

C20H24O2 — CID 71427782

IUPAC4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one
SMILESCCCCC=C(C(=O)CC)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C20H24O2/c1-3-5-6-11-18(19(21)4-2)20(22)17-13-12-15-9-7-8-10-16(15)14-17/h7-14,20,22H,3-6H2,1-2H3
InChIKeyLPUSNKZZTNSFDL-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.97
Rot. Bonds7

About 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one

4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one (PubChem CID 71427782) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one.

Molecular Properties

Compound Name4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one
PubChem CID71427782
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one
SMILESCCCCC=C(C(=O)CC)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C20H24O2/c1-3-5-6-11-18(19(21)4-2)20(22)17-13-12-15-9-7-8-10-16(15)14-17/h7-14,20,22H,3-6H2,1-2H3
InChIKeyLPUSNKZZTNSFDL-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one
CID 16726965
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
2-(butanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543507
1-naphthalen-2-ylethyl pentanoate
CID 46886522
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
(2R)-2-hydroxy-2-naphthalen-2-ylacetamide
CID 11356121
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
2-(butylamino)-1-naphthalen-2-ylbutan-1-ol
CID 82313363
2-(butylamino)-3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 82313385
(1R)-1-naphthalen-2-ylpentan-1-amine
CID 171201313
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one?
The IUPAC name of 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one (CID 71427782) is 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one.
What is the SMILES notation for 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one?
The canonical SMILES for 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one is CCCCC=C(C(=O)CC)C(O)c1ccc2ccccc2c1.
What is the InChIKey of 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one?
The InChIKey is LPUSNKZZTNSFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-5-6-11-18(19(21)4-2)20(22)17-13-12-15-9-7-8-10-16(15)14-17/h7-14,20,22H,3-6H2,1-2H3.
What are the key properties of 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one?
4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one has a molecular weight of 296.41 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(naphthalen-2-yl)methyl]non-4-en-3-one is sourced from PubChem (CID 71427782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).