1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane

C31H60O4 — CID 158999147

IUPAC1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)CC1CCCCC1)C(=O)CC1(C)CCC2CC1(C)OC2=O
InChIInChI=1S/C27H44O4.4CH4/c1-7-25(4,18-24(2,3)21(28)15-19-11-9-8-10-12-19)22(29)17-26(5)14-13-20-16-27(26,6)31-23(20)30;;;;/h19-20H,7-18H2,1-6H3;4*1H4
InChIKeyJRCXJYOPWFQLQV-UHFFFAOYSA-N
MW496.82 g/mol
LogP8.98
Rot. Bonds9

About 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane

1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane (PubChem CID 158999147) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane.

Molecular Properties

Compound Name1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane
PubChem CID158999147
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)CC1CCCCC1)C(=O)CC1(C)CCC2CC1(C)OC2=O
InChIInChI=1S/C27H44O4.4CH4/c1-7-25(4,18-24(2,3)21(28)15-19-11-9-8-10-12-19)22(29)17-26(5)14-13-20-16-27(26,6)31-23(20)30;;;;/h19-20H,7-18H2,1-6H3;4*1H4
InChIKeyJRCXJYOPWFQLQV-UHFFFAOYSA-N
XLogP8.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-3-ethoxy-3-ethylpentan-2-one
CID 116747218
[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 163555650
(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) formate
CID 89360910
1-cyclopentyl-3-(ethylamino)-3-methylbutan-2-one
CID 116566140
3-(aminomethyl)-1-cyclohexyl-3-ethylpentan-2-one
CID 116603857
1-cyclopentyl-3,3,4,4-tetramethylpentan-2-one
CID 160740910
(1R,4S)-1-cyclohexyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 156634552
[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis([2-methyl-1-oxo-1-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate)
CID 161082484
2-(cyclopentylmethyl)-2-methylbutanoic acid
CID 62740428
2-[(1S)-4,4-dimethylcyclododecyl]-N-iodoacetamide
CID 163758198
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
1-cyclohexyl-5,5-dimethylhexane-2,4-dione
CID 14227231

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane?
The IUPAC name of 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane (CID 158999147) is 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane.
What is the SMILES notation for 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane?
The canonical SMILES for 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane is C.C.C.C.CCC(C)(CC(C)(C)C(=O)CC1CCCCC1)C(=O)CC1(C)CCC2CC1(C)OC2=O.
What is the InChIKey of 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane?
The InChIKey is JRCXJYOPWFQLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4.4CH4/c1-7-25(4,18-24(2,3)21(28)15-19-11-9-8-10-12-19)22(29)17-26(5)14-13-20-16-27(26,6)31-23(20)30;;;;/h19-20H,7-18H2,1-6H3;4*1H4.
What are the key properties of 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane?
1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane has a molecular weight of 496.82 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-7-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)-5-ethyl-3,3,5-trimethylheptane-2,6-dione;methane is sourced from PubChem (CID 158999147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).