4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane

C30H55NO2 — CID 142510908

IUPAC4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane
SMILESC/C=C\CC(C)OCC1CCCCC1.CC.CC1=C(C)C(CCCN2CCOCC2)CC=C1
InChIInChI=1S/C15H25NO.C13H24O.C2H6/c1-13-5-3-6-15(14(13)2)7-4-8-16-9-11-17-12-10-16;1-3-4-8-12(2)14-11-13-9-6-5-7-10-13;1-2/h3,5,15H,4,6-12H2,1-2H3;3-4,12-13H,5-11H2,1-2H3;1-2H3/b;4-3-;
InChIKeyQWCDCEVBVHKCMS-LWFKIUJUSA-N
MW461.78 g/mol
LogP7.98
Rot. Bonds9

About 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane

4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane (PubChem CID 142510908) has the molecular formula C30H55NO2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane.

Molecular Properties

Compound Name4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane
PubChem CID142510908
Molecular FormulaC30H55NO2
Molecular Weight461.78 g/mol
Exact Mass461.42
IUPAC Name4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane
SMILESC/C=C\CC(C)OCC1CCCCC1.CC.CC1=C(C)C(CCCN2CCOCC2)CC=C1
InChIInChI=1S/C15H25NO.C13H24O.C2H6/c1-13-5-3-6-15(14(13)2)7-4-8-16-9-11-17-12-10-16;1-3-4-8-12(2)14-11-13-9-6-5-7-10-13;1-2/h3,5,15H,4,6-12H2,1-2H3;3-4,12-13H,5-11H2,1-2H3;1-2H3/b;4-3-;
InChIKeyQWCDCEVBVHKCMS-LWFKIUJUSA-N
XLogP7.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane?
The IUPAC name of 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane (CID 142510908) is 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane.
What is the SMILES notation for 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane?
The canonical SMILES for 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane is C/C=C\CC(C)OCC1CCCCC1.CC.CC1=C(C)C(CCCN2CCOCC2)CC=C1.
What is the InChIKey of 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane?
The InChIKey is QWCDCEVBVHKCMS-LWFKIUJUSA-N. The full InChI is InChI=1S/C15H25NO.C13H24O.C2H6/c1-13-5-3-6-15(14(13)2)7-4-8-16-9-11-17-12-10-16;1-3-4-8-12(2)14-11-13-9-6-5-7-10-13;1-2/h3,5,15H,4,6-12H2,1-2H3;3-4,12-13H,5-11H2,1-2H3;1-2H3/b;4-3-;.
What are the key properties of 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane?
4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane has a molecular weight of 461.78 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dimethylcyclohexa-2,4-dien-1-yl)propyl]morpholine;ethane;[(Z)-hex-4-en-2-yl]oxymethylcyclohexane is sourced from PubChem (CID 142510908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).