diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate

C17H28O6 — CID 15569787

IUPACdiethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate
SMILESCCOC(=O)CC(CC1CCCCC1OC(C)=O)C(=O)OCC
InChIInChI=1S/C17H28O6/c1-4-21-16(19)11-14(17(20)22-5-2)10-13-8-6-7-9-15(13)23-12(3)18/h13-15H,4-11H2,1-3H3
InChIKeyOREXCYNAAVPPTC-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.63
Rot. Bonds8

About diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate

diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate (PubChem CID 15569787) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate
PubChem CID15569787
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namediethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate
SMILESCCOC(=O)CC(CC1CCCCC1OC(C)=O)C(=O)OCC
InChIInChI=1S/C17H28O6/c1-4-21-16(19)11-14(17(20)22-5-2)10-13-8-6-7-9-15(13)23-12(3)18/h13-15H,4-11H2,1-3H3
InChIKeyOREXCYNAAVPPTC-UHFFFAOYSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
[(1R,5R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 155557347
diethyl (1S,2S,4S,5S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
CID 156857717
trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
CID 166752557
Diethyl 4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
CID 168116191
Cyclohexanecarboxylic acid, 4-methoxy-, octyl ester
CID 91695746
Cyclohexanecarboxylic acid, 4-methoxy-, nonyl ester
CID 91695747
Cyclohexanecarboxylic acid, 4-methoxy-, decyl ester
CID 91695748
Cyclohexanecarboxylic acid, 4-methoxy-, undecyl ester
CID 91695749
Cyclohexanecarboxylic acid, 4-methoxy-, dodecyl ester
CID 91695750
Cyclohexanecarboxylic acid, 4-methoxy-, tridecyl ester
CID 91695751

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate?
The IUPAC name of diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate (CID 15569787) is diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate.
What is the SMILES notation for diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate?
The canonical SMILES for diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate is CCOC(=O)CC(CC1CCCCC1OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate?
The InChIKey is OREXCYNAAVPPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-4-21-16(19)11-14(17(20)22-5-2)10-13-8-6-7-9-15(13)23-12(3)18/h13-15H,4-11H2,1-3H3.
What are the key properties of diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate?
diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate has a molecular weight of 328.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate is sourced from PubChem (CID 15569787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).