methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione

C28H44O5 — CID 159286573

IUPACmethyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
SMILESCCCC1CC(C)C2C3CC(C4C(=O)OC(=O)C34)C12.CCCC1CC(C)CC1(C)C(=O)OC
InChIInChI=1S/C16H22O3.C12H22O2/c1-3-4-8-5-7(2)11-9-6-10(12(8)11)14-13(9)15(17)19-16(14)18;1-5-6-10-7-9(2)8-12(10,3)11(13)14-4/h7-14H,3-6H2,1-2H3;9-10H,5-8H2,1-4H3
InChIKeyKZOYAWGVTLTWQW-UHFFFAOYSA-N
MW460.66 g/mol
LogP5.65
Rot. Bonds5

About methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione

methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione (PubChem CID 159286573) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
PubChem CID159286573
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namemethyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
SMILESCCCC1CC(C)C2C3CC(C4C(=O)OC(=O)C34)C12.CCCC1CC(C)CC1(C)C(=O)OC
InChIInChI=1S/C16H22O3.C12H22O2/c1-3-4-8-5-7(2)11-9-6-10(12(8)11)14-13(9)15(17)19-16(14)18;1-5-6-10-7-9(2)8-12(10,3)11(13)14-4/h7-14H,3-6H2,1-2H3;9-10H,5-8H2,1-4H3
InChIKeyKZOYAWGVTLTWQW-UHFFFAOYSA-N
XLogP5.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

8-ethyl-3-methyl-5-propyltricyclo[5.2.1.02,6]decane;methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate
CID 158067774
3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)
CID 158592566
3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid
CID 20622006
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
methyl 3,4-dimethyloxolane-3-carboxylate
CID 132519083
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
CID 159252719
2,6-dimethyl-4-propylbicyclo[3.1.0]hexane
CID 123147574
2-methyl-6-propylbicyclo[2.2.0]hexane
CID 123694094
8-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21356932
methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 144809445
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
(3,8-dimethyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methanol
CID 20661456

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The IUPAC name of methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione (CID 159286573) is methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione.
What is the SMILES notation for methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The canonical SMILES for methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione is CCCC1CC(C)C2C3CC(C4C(=O)OC(=O)C34)C12.CCCC1CC(C)CC1(C)C(=O)OC.
What is the InChIKey of methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The InChIKey is KZOYAWGVTLTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3.C12H22O2/c1-3-4-8-5-7(2)11-9-6-10(12(8)11)14-13(9)15(17)19-16(14)18;1-5-6-10-7-9(2)8-12(10,3)11(13)14-4/h7-14H,3-6H2,1-2H3;9-10H,5-8H2,1-4H3.
What are the key properties of methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione has a molecular weight of 460.66 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione is sourced from PubChem (CID 159286573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).