5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H30O4 — CID 90788842

IUPAC5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCC(C)CC(CC)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H30O4/c1-7-12(3)11-13(8-2)21-15(20)18-10-9-17(6,14(19)22-18)16(18,4)5/h12-13H,7-11H2,1-6H3
InChIKeyOGBVGZJLUMZNKE-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.87
Rot. Bonds6

About 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 90788842) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID90788842
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCC(C)CC(CC)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H30O4/c1-7-12(3)11-13(8-2)21-15(20)18-10-9-17(6,14(19)22-18)16(18,4)5/h12-13H,7-11H2,1-6H3
InChIKeyOGBVGZJLUMZNKE-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 90788842) is 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCC(C)CC(CC)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is OGBVGZJLUMZNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-12(3)11-13(8-2)21-15(20)18-10-9-17(6,14(19)22-18)16(18,4)5/h12-13H,7-11H2,1-6H3.
What are the key properties of 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptan-3-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 90788842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).