butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one

C19H26O5 — CID 158993814

IUPACbutanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one
SMILESCCCC(=O)OC(=O)CCC.COc1cccc2c1CC(=O)CC2
InChIInChI=1S/C11H12O2.C8H14O3/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11;1-3-5-7(9)11-8(10)6-4-2/h2-4H,5-7H2,1H3;3-6H2,1-2H3
InChIKeyJQMKHOHXRLJLHL-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.41
Rot. Bonds5

About butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one

butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 158993814) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Namebutanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one
PubChem CID158993814
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namebutanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one
SMILESCCCC(=O)OC(=O)CCC.COc1cccc2c1CC(=O)CC2
InChIInChI=1S/C11H12O2.C8H14O3/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11;1-3-5-7(9)11-8(10)6-4-2/h2-4H,5-7H2,1H3;3-6H2,1-2H3
InChIKeyJQMKHOHXRLJLHL-UHFFFAOYSA-N
XLogP3.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 4136021
8-(methoxymethoxy)-3,4-dihydro-1H-naphthalen-2-one
CID 158378685
butanoyl 2-hydroxy-3-methoxybenzoate
CID 174943423
2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane
CID 126566779
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
methyl 8-methoxy-1,4-dihydronaphthalene-2-carboxylate
CID 10751295
1,8-dimethoxy-9,10-dihydroanthracene
CID 12651974
2-(8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)acetic acid
CID 83757667
methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 102420215
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477

Frequently Asked Questions

What is the IUPAC name of butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one (CID 158993814) is butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one is CCCC(=O)OC(=O)CCC.COc1cccc2c1CC(=O)CC2.
What is the InChIKey of butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is JQMKHOHXRLJLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C8H14O3/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11;1-3-5-7(9)11-8(10)6-4-2/h2-4H,5-7H2,1H3;3-6H2,1-2H3.
What are the key properties of butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one?
butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 334.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl butanoate;8-methoxy-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 158993814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).