2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one

C19H22O3 — CID 23465737

IUPAC2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CCC1C(=O)c2ccccc2OC1C1CC=CCC1
InChIInChI=1S/C19H22O3/c1-13(20)11-12-16-18(21)15-9-5-6-10-17(15)22-19(16)14-7-3-2-4-8-14/h2-3,5-6,9-10,14,16,19H,4,7-8,11-12H2,1H3
InChIKeyFXVQPAUIKHKXJG-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.97
Rot. Bonds4

About 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one

2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one (PubChem CID 23465737) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
PubChem CID23465737
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CCC1C(=O)c2ccccc2OC1C1CC=CCC1
InChIInChI=1S/C19H22O3/c1-13(20)11-12-16-18(21)15-9-5-6-10-17(15)22-19(16)14-7-3-2-4-8-14/h2-3,5-6,9-10,14,16,19H,4,7-8,11-12H2,1H3
InChIKeyFXVQPAUIKHKXJG-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465793
2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
CID 70574721
2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one
CID 23465597
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
CID 23465660
(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
CID 90988850
ethane;4-(9H-fluoren-9-yl)butan-2-one
CID 143985685
2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one
CID 56926244
ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
CID 23465604
2-(cyclobuten-1-yl)-1-benzofuran-3-one
CID 150653122
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
1,2,2a,8a-tetrahydrocyclobuta[b]chromen-8-one
CID 86154026

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one (CID 23465737) is 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one is CC(=O)CCC1C(=O)c2ccccc2OC1C1CC=CCC1.
What is the InChIKey of 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The InChIKey is FXVQPAUIKHKXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13(20)11-12-16-18(21)15-9-5-6-10-17(15)22-19(16)14-7-3-2-4-8-14/h2-3,5-6,9-10,14,16,19H,4,7-8,11-12H2,1H3.
What are the key properties of 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one has a molecular weight of 298.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23465737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).