(5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate

C15H26O4 — CID 59450441

IUPAC(5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(=O)OC(C)(C)CC1C
InChIInChI=1S/C15H26O4/c1-7-14(3,4)13(17)18-11-8-12(16)19-15(5,6)9-10(11)2/h10-11H,7-9H2,1-6H3
InChIKeyVUEVPBLYAOPLCG-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds3

About (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate

(5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate (PubChem CID 59450441) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate
PubChem CID59450441
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(=O)OC(C)(C)CC1C
InChIInChI=1S/C15H26O4/c1-7-14(3,4)13(17)18-11-8-12(16)19-15(5,6)9-10(11)2/h10-11H,7-9H2,1-6H3
InChIKeyVUEVPBLYAOPLCG-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate (CID 59450441) is (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(=O)OC(C)(C)CC1C.
What is the InChIKey of (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate?
The InChIKey is VUEVPBLYAOPLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-14(3,4)13(17)18-11-8-12(16)19-15(5,6)9-10(11)2/h10-11H,7-9H2,1-6H3.
What are the key properties of (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate?
(5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7,7-trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59450441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).