5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one

C14H22O2 — CID 72701244

IUPAC5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one
SMILESCCCCC1=C2CCC(C)(C)OC2CC1=O
InChIInChI=1S/C14H22O2/c1-4-5-6-10-11-7-8-14(2,3)16-13(11)9-12(10)15/h13H,4-9H2,1-3H3
InChIKeyIXAAWRZRPVHWSV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.40
Rot. Bonds3

About 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one

5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one (PubChem CID 72701244) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one.

Molecular Properties

Compound Name5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one
PubChem CID72701244
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one
SMILESCCCCC1=C2CCC(C)(C)OC2CC1=O
InChIInChI=1S/C14H22O2/c1-4-5-6-10-11-7-8-14(2,3)16-13(11)9-12(10)15/h13H,4-9H2,1-3H3
InChIKeyIXAAWRZRPVHWSV-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,8S,9S,11S)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
CID 76329956
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190722
7,11-Epoxymegastigma-5(6)-en-9-one
CID 539564
6-Butyl-2,2-dimethyl-5-methylideneoxan-4-one
CID 11183194
(2S)-2-(2-oxopropyl)-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 134968947
(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10798327
(1S,5R)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11528575
(1R,8S,10S)-4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-en-6-one
CID 11622485
(1R,8R)-4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undeca-4,9-dien-6-one
CID 11694051
4-Methoxy-2,3-dipropylcyclopent-2-en-1-one
CID 21676999
(2R,3R)-2-hexyl-4-methyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507301

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one?
The IUPAC name of 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one (CID 72701244) is 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one.
What is the SMILES notation for 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one?
The canonical SMILES for 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one is CCCCC1=C2CCC(C)(C)OC2CC1=O.
What is the InChIKey of 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one?
The InChIKey is IXAAWRZRPVHWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-10-11-7-8-14(2,3)16-13(11)9-12(10)15/h13H,4-9H2,1-3H3.
What are the key properties of 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one?
5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one has a molecular weight of 222.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one is sourced from PubChem (CID 72701244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).