(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one

C12H20O2 — CID 135022721

IUPAC(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one
SMILESCCCC/C1=C(\C)CCCCOC1=O
InChIInChI=1S/C12H20O2/c1-3-4-8-11-10(2)7-5-6-9-14-12(11)13/h3-9H2,1-2H3/b11-10-
InChIKeyHPSQHIOJHYPIKD-KHPPLWFESA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds3

About (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one

(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one (PubChem CID 135022721) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one
PubChem CID135022721
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one
SMILESCCCC/C1=C(\C)CCCCOC1=O
InChIInChI=1S/C12H20O2/c1-3-4-8-11-10(2)7-5-6-9-14-12(11)13/h3-9H2,1-2H3/b11-10-
InChIKeyHPSQHIOJHYPIKD-KHPPLWFESA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Geranyl hexanoate
CID 5365992
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
2-Hexyl-3-methylmaleic anhydride
CID 11127184
1,2-Dimethyl cyclobut-1-ene-1,2-dicarboxylate
CID 317455
3-butyl-2(5H)-furanone
CID 11768654
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
Pestalolide
CID 57342266
3-Methyl-4-pentylfuran-2,5-dione
CID 76319690
Farnesyl hexanoate, (E,E)-
CID 5352772
Pestalafuranone C
CID 139585320
Neryl hexanoate
CID 24837

Frequently Asked Questions

What is the IUPAC name of (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one?
The IUPAC name of (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one (CID 135022721) is (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one.
What is the SMILES notation for (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one?
The canonical SMILES for (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one is CCCC/C1=C(\C)CCCCOC1=O.
What is the InChIKey of (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one?
The InChIKey is HPSQHIOJHYPIKD-KHPPLWFESA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-8-11-10(2)7-5-6-9-14-12(11)13/h3-9H2,1-2H3/b11-10-.
What are the key properties of (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one?
(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one is sourced from PubChem (CID 135022721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).