5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one

C16H22O3 — CID 163091806

IUPAC5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one
SMILESCC1=C(C=CC2(C)CCC(=O)O2)C(C)(C)CCC1=O
InChIInChI=1S/C16H22O3/c1-11-12(15(2,3)8-6-13(11)17)5-9-16(4)10-7-14(18)19-16/h5,9H,6-8,10H2,1-4H3
InChIKeyCCYRLEPYXAAIJA-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.34
Rot. Bonds2

About 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one

5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one (PubChem CID 163091806) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one.

Molecular Properties

Compound Name5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one
PubChem CID163091806
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one
SMILESCC1=C(C=CC2(C)CCC(=O)O2)C(C)(C)CCC1=O
InChIInChI=1S/C16H22O3/c1-11-12(15(2,3)8-6-13(11)17)5-9-16(4)10-7-14(18)19-16/h5,9H,6-8,10H2,1-4H3
InChIKeyCCYRLEPYXAAIJA-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 118721171
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
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Methyl-4-oxoretinoate
CID 10381862
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 19891744
5,5-Dimethyl-3-(3,3,5,5-tetramethylcyclohexen-1-yl)furan-2-one
CID 10562532
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] cyclopentanecarboxylate
CID 17957648
1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-, methyl ester
CID 5373868
Di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
CID 129854881
(3aS,7aS)-6-(tert-butyl)-3a-methyl-7a-((E)-3-oxobut-1-en-1-yl)-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408943
(3aS,7aR)-3a-methyl-7a-((E)-3-oxooct-1-en-1-yl)-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408949
9-tert-Butyl-1-oxaspiro[4.5]deca-6,9-dien-2,8-dione
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one?
The IUPAC name of 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one (CID 163091806) is 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one.
What is the SMILES notation for 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one?
The canonical SMILES for 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one is CC1=C(C=CC2(C)CCC(=O)O2)C(C)(C)CCC1=O.
What is the InChIKey of 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one?
The InChIKey is CCYRLEPYXAAIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-12(15(2,3)8-6-13(11)17)5-9-16(4)10-7-14(18)19-16/h5,9H,6-8,10H2,1-4H3.
What are the key properties of 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one?
5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one is sourced from PubChem (CID 163091806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).