(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one

C17H18O2 — CID 10824843

IUPAC(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one
SMILESCCC/C=C1\CCCc2oc3ccccc3c(=O)c21
InChIInChI=1S/C17H18O2/c1-2-3-7-12-8-6-11-15-16(12)17(18)13-9-4-5-10-14(13)19-15/h4-5,7,9-10H,2-3,6,8,11H2,1H3/b12-7+
InChIKeyLMYKOLKJLOYHTF-KPKJPENVSA-N
MW254.33 g/mol
LogP4.31
Rot. Bonds2

About (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one

(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one (PubChem CID 10824843) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one.

Molecular Properties

Compound Name(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one
PubChem CID10824843
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one
SMILESCCC/C=C1\CCCc2oc3ccccc3c(=O)c21
InChIInChI=1S/C17H18O2/c1-2-3-7-12-8-6-11-15-16(12)17(18)13-9-4-5-10-14(13)19-15/h4-5,7,9-10H,2-3,6,8,11H2,1H3/b12-7+
InChIKeyLMYKOLKJLOYHTF-KPKJPENVSA-N
XLogP4.31
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-3,4-dihydroxanthen-9-one
CID 10658605
propane;xanthen-9-one
CID 90876458
3,4-dihydro-2H-thiopyrano[2,3-b]chromen-5-one
CID 170838303
methanesulfonyl chloride;1,2,3,4-tetrahydrodibenzofuran
CID 91589984
2,4-dihydro-1H-xanthene-3,9-dione
CID 102501574
2-ethyl-3-(4-fluorophenyl)chromen-4-one
CID 53234762
3-piperidin-1-yl-2-propoxychromen-4-one
CID 157240425
dibenzofuran;ethanol
CID 174821059
2-butyl-3-methylchromen-4-one
CID 174299593
4-ethylxanthen-9-one
CID 15075530
2-methyl-3-naphthalen-1-yl-6,7-dihydro-5H-1-benzofuran-4-one
CID 102475019
2-tert-butyl-3-phenylchromen-4-one
CID 159840015

Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one?
The IUPAC name of (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one (CID 10824843) is (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one.
What is the SMILES notation for (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one?
The canonical SMILES for (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one is CCC/C=C1\CCCc2oc3ccccc3c(=O)c21.
What is the InChIKey of (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one?
The InChIKey is LMYKOLKJLOYHTF-KPKJPENVSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-3-7-12-8-6-11-15-16(12)17(18)13-9-4-5-10-14(13)19-15/h4-5,7,9-10H,2-3,6,8,11H2,1H3/b12-7+.
What are the key properties of (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one?
(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one has a molecular weight of 254.33 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one is sourced from PubChem (CID 10824843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).