(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate

C16H26O4 — CID 59711391

IUPAC(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CC2CCCCC2COC1=O
InChIInChI=1S/C16H26O4/c1-3-11(2)15(17)19-10-14-8-12-6-4-5-7-13(12)9-20-16(14)18/h11-14H,3-10H2,1-2H3
InChIKeyYVEHGLAVKMKVIE-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.95
Rot. Bonds4

About (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate

(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate (PubChem CID 59711391) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate.

Molecular Properties

Compound Name(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate
PubChem CID59711391
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CC2CCCCC2COC1=O
InChIInChI=1S/C16H26O4/c1-3-11(2)15(17)19-10-14-8-12-6-4-5-7-13(12)9-20-16(14)18/h11-14H,3-10H2,1-2H3
InChIKeyYVEHGLAVKMKVIE-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate?
The IUPAC name of (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate (CID 59711391) is (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate.
What is the SMILES notation for (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate?
The canonical SMILES for (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate is CCC(C)C(=O)OCC1CC2CCCCC2COC1=O.
What is the InChIKey of (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate?
The InChIKey is YVEHGLAVKMKVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-11(2)15(17)19-10-14-8-12-6-4-5-7-13(12)9-20-16(14)18/h11-14H,3-10H2,1-2H3.
What are the key properties of (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate?
(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate has a molecular weight of 282.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate is sourced from PubChem (CID 59711391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).