(3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate

C18H26O4 — CID 134135331

IUPAC(3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
SMILESCC1(C)C=C(COC(=O)C2CC(C)(C)CCC2=O)C(=O)CC1
InChIInChI=1S/C18H26O4/c1-17(2)7-5-14(19)12(9-17)11-22-16(21)13-10-18(3,4)8-6-15(13)20/h9,13H,5-8,10-11H2,1-4H3
InChIKeyWADZAVLUQHBBHZ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.24
Rot. Bonds3

About (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate

(3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate (PubChem CID 134135331) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
PubChem CID134135331
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
SMILESCC1(C)C=C(COC(=O)C2CC(C)(C)CCC2=O)C(=O)CC1
InChIInChI=1S/C18H26O4/c1-17(2)7-5-14(19)12(9-17)11-22-16(21)13-10-18(3,4)8-6-15(13)20/h9,13H,5-8,10-11H2,1-4H3
InChIKeyWADZAVLUQHBBHZ-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate (CID 134135331) is (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate is CC1(C)C=C(COC(=O)C2CC(C)(C)CCC2=O)C(=O)CC1.
What is the InChIKey of (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is WADZAVLUQHBBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2)7-5-14(19)12(9-17)11-22-16(21)13-10-18(3,4)8-6-15(13)20/h9,13H,5-8,10-11H2,1-4H3.
What are the key properties of (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate?
(3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134135331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).