(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one

C17H27NO2 — CID 70953095

IUPAC(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one
SMILESCCC(CC)C[C@]1(C)N[C@@H](C2C=CC=CC2)COC1=O
InChIInChI=1S/C17H27NO2/c1-4-13(5-2)11-17(3)16(19)20-12-15(18-17)14-9-7-6-8-10-14/h6-9,13-15,18H,4-5,10-12H2,1-3H3/t14?,15-,17+/m1/s1
InChIKeyMDAQJLCQHBAAFU-LBVBGPOBSA-N
MW277.41 g/mol
LogP3.22
Rot. Bonds5

About (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one

(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one (PubChem CID 70953095) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one
PubChem CID70953095
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one
SMILESCCC(CC)C[C@]1(C)N[C@@H](C2C=CC=CC2)COC1=O
InChIInChI=1S/C17H27NO2/c1-4-13(5-2)11-17(3)16(19)20-12-15(18-17)14-9-7-6-8-10-14/h6-9,13-15,18H,4-5,10-12H2,1-3H3/t14?,15-,17+/m1/s1
InChIKeyMDAQJLCQHBAAFU-LBVBGPOBSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one?
The IUPAC name of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one (CID 70953095) is (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one.
What is the SMILES notation for (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one?
The canonical SMILES for (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one is CCC(CC)C[C@]1(C)N[C@@H](C2C=CC=CC2)COC1=O.
What is the InChIKey of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one?
The InChIKey is MDAQJLCQHBAAFU-LBVBGPOBSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-13(5-2)11-17(3)16(19)20-12-15(18-17)14-9-7-6-8-10-14/h6-9,13-15,18H,4-5,10-12H2,1-3H3/t14?,15-,17+/m1/s1.
What are the key properties of (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one?
(3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one has a molecular weight of 277.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-cyclohexa-2,4-dien-1-yl-3-(2-ethylbutyl)-3-methylmorpholin-2-one is sourced from PubChem (CID 70953095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).