(1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate

C16H28O4 — CID 70668582

IUPAC(1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C(OC(=O)C1(C)CCCCC1)C(C)CC
InChIInChI=1S/C16H28O4/c1-5-12(3)13(14(17)19-6-2)20-15(18)16(4)10-8-7-9-11-16/h12-13H,5-11H2,1-4H3
InChIKeyQDUZIZYZAOBOIW-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds6

About (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate

(1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate (PubChem CID 70668582) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate
PubChem CID70668582
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C(OC(=O)C1(C)CCCCC1)C(C)CC
InChIInChI=1S/C16H28O4/c1-5-12(3)13(14(17)19-6-2)20-15(18)16(4)10-8-7-9-11-16/h12-13H,5-11H2,1-4H3
InChIKeyQDUZIZYZAOBOIW-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate (CID 70668582) is (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate is CCOC(=O)C(OC(=O)C1(C)CCCCC1)C(C)CC.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate?
The InChIKey is QDUZIZYZAOBOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-12(3)13(14(17)19-6-2)20-15(18)16(4)10-8-7-9-11-16/h12-13H,5-11H2,1-4H3.
What are the key properties of (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate?
(1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxopentan-2-yl) 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 70668582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).