4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine

C22H31NO — CID 91595659

IUPAC4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine
SMILESC=CC(=C)C(=CC=CC)C1C=CC(C2(OC)CNC(C)C2)=CC1C
InChIInChI=1S/C22H31NO/c1-7-9-10-20(16(3)8-2)21-12-11-19(13-17(21)4)22(24-6)14-18(5)23-15-22/h7-13,17-18,21,23H,2-3,14-15H2,1,4-6H3
InChIKeyXXYPDADSKWGUOW-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.75
Rot. Bonds6

About 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine

4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine (PubChem CID 91595659) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine.

Molecular Properties

Compound Name4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine
PubChem CID91595659
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine
SMILESC=CC(=C)C(=CC=CC)C1C=CC(C2(OC)CNC(C)C2)=CC1C
InChIInChI=1S/C22H31NO/c1-7-9-10-20(16(3)8-2)21-12-11-19(13-17(21)4)22(24-6)14-18(5)23-15-22/h7-13,17-18,21,23H,2-3,14-15H2,1,4-6H3
InChIKeyXXYPDADSKWGUOW-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine with MolForge

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Related Compounds

3-Methyl-6-oxa-2-azaspiro[4.5]dec-8-ene
CID 68044650
3-Ethyl-6-oxa-2-azaspiro[4.5]dec-8-ene
CID 68390210
3-Propan-2-yl-6-oxa-2-azaspiro[4.5]dec-8-ene
CID 68390271
2-(6-Ethyl-6-methoxycyclohexa-2,4-dien-1-yl)pyrrolidine
CID 69817069
2-[(2,6-Dimethylcyclohexa-2,4-dien-1-yl)oxymethyl]pyrrolidine
CID 123251310
4-(4-butoxy-5-methylcyclohexa-1,5-dien-1-yl)-2-[(E)-hex-1-enyl]pyrrolidine
CID 141940455
2-[3,4-Bis(ethenyl)-6,6-dimethyl-2,5-dihydropyran-2-yl]pyrrolidine;ethane
CID 145138497
2-[3,4-Bis(ethenyl)-6,6-dimethyl-2,5-dihydropyran-2-yl]pyrrolidine
CID 145138498

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine?
The IUPAC name of 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine (CID 91595659) is 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine.
What is the SMILES notation for 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine?
The canonical SMILES for 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine is C=CC(=C)C(=CC=CC)C1C=CC(C2(OC)CNC(C)C2)=CC1C.
What is the InChIKey of 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine?
The InChIKey is XXYPDADSKWGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-7-9-10-20(16(3)8-2)21-12-11-19(13-17(21)4)22(24-6)14-18(5)23-15-22/h7-13,17-18,21,23H,2-3,14-15H2,1,4-6H3.
What are the key properties of 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine?
4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine has a molecular weight of 325.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-4-[3-methyl-4-(3-methylideneocta-1,4,6-trien-4-yl)cyclohexa-1,5-dien-1-yl]pyrrolidine is sourced from PubChem (CID 91595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).