(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate

C14H26O3 — CID 67969318

IUPAC(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate
SMILESCOCC(OC(=O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-14(2,3)12(10-16-4)17-13(15)11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3
InChIKeyZNARJKMKKGLWEG-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.17
Rot. Bonds4

About (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate

(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate (PubChem CID 67969318) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate
PubChem CID67969318
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate
SMILESCOCC(OC(=O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-14(2,3)12(10-16-4)17-13(15)11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3
InChIKeyZNARJKMKKGLWEG-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate?
The IUPAC name of (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate (CID 67969318) is (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate.
What is the SMILES notation for (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate?
The canonical SMILES for (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate is COCC(OC(=O)C1CCCCC1)C(C)(C)C.
What is the InChIKey of (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate?
The InChIKey is ZNARJKMKKGLWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-14(2,3)12(10-16-4)17-13(15)11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3.
What are the key properties of (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate?
(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate has a molecular weight of 242.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate is sourced from PubChem (CID 67969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).