4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine

C16H27NO — CID 91600812

IUPAC4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine
SMILESCC1=C(CN2CCOCC2)C(C(C)C)C(C)C=C1
InChIInChI=1S/C16H27NO/c1-12(2)16-14(4)6-5-13(3)15(16)11-17-7-9-18-10-8-17/h5-6,12,14,16H,7-11H2,1-4H3
InChIKeyOMMGRFZFYKTSFJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.11
Rot. Bonds3

About 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine

4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine (PubChem CID 91600812) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine
PubChem CID91600812
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine
SMILESCC1=C(CN2CCOCC2)C(C(C)C)C(C)C=C1
InChIInChI=1S/C16H27NO/c1-12(2)16-14(4)6-5-13(3)15(16)11-17-7-9-18-10-8-17/h5-6,12,14,16H,7-11H2,1-4H3
InChIKeyOMMGRFZFYKTSFJ-UHFFFAOYSA-N
XLogP3.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine?
The IUPAC name of 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine (CID 91600812) is 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine.
What is the SMILES notation for 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine?
The canonical SMILES for 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine is CC1=C(CN2CCOCC2)C(C(C)C)C(C)C=C1.
What is the InChIKey of 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine?
The InChIKey is OMMGRFZFYKTSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)16-14(4)6-5-13(3)15(16)11-17-7-9-18-10-8-17/h5-6,12,14,16H,7-11H2,1-4H3.
What are the key properties of 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine?
4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine has a molecular weight of 249.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]morpholine is sourced from PubChem (CID 91600812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).