ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene

C31H53NO3 — CID 142023830

IUPACethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene
SMILESCC.CC1CC=CCC1.CCCCCCCCOc1ccc(C2C=CC(OC)=CN2)cc1.COC
InChIInChI=1S/C20H29NO2.C7H12.C2H6O.C2H6/c1-3-4-5-6-7-8-15-23-18-11-9-17(10-12-18)20-14-13-19(22-2)16-21-20;1-7-5-3-2-4-6-7;1-3-2;1-2/h9-14,16,20-21H,3-8,15H2,1-2H3;2-3,7H,4-6H2,1H3;1-2H3;1-2H3
InChIKeySISKVBOSBPKVFL-UHFFFAOYSA-N
MW487.77 g/mol
LogP8.77
Rot. Bonds10

About ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene

ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene (PubChem CID 142023830) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene.

Molecular Properties

Compound Nameethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene
PubChem CID142023830
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Nameethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene
SMILESCC.CC1CC=CCC1.CCCCCCCCOc1ccc(C2C=CC(OC)=CN2)cc1.COC
InChIInChI=1S/C20H29NO2.C7H12.C2H6O.C2H6/c1-3-4-5-6-7-8-15-23-18-11-9-17(10-12-18)20-14-13-19(22-2)16-21-20;1-7-5-3-2-4-6-7;1-3-2;1-2/h9-14,16,20-21H,3-8,15H2,1-2H3;2-3,7H,4-6H2,1H3;1-2H3;1-2H3
InChIKeySISKVBOSBPKVFL-UHFFFAOYSA-N
XLogP8.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-[4-(methoxymethyl)cyclohexa-2,4-dien-1-yl]benzene
CID 144971657
1-methoxy-4-tetradecoxybenzene
CID 91712423
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-octoxyphenyl)piperidine
CID 90176821
1-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-4-hexoxybenzene
CID 57316702
1-cyclohexyl-4-heptoxybenzene
CID 56628106
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
1,4-dipentoxybenzene
CID 18314717
3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-butoxy-4-(4-methylcyclohexen-1-yl)benzene
CID 4306080

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene?
The IUPAC name of ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene (CID 142023830) is ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene.
What is the SMILES notation for ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene?
The canonical SMILES for ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene is CC.CC1CC=CCC1.CCCCCCCCOc1ccc(C2C=CC(OC)=CN2)cc1.COC.
What is the InChIKey of ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene?
The InChIKey is SISKVBOSBPKVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2.C7H12.C2H6O.C2H6/c1-3-4-5-6-7-8-15-23-18-11-9-17(10-12-18)20-14-13-19(22-2)16-21-20;1-7-5-3-2-4-6-7;1-3-2;1-2/h9-14,16,20-21H,3-8,15H2,1-2H3;2-3,7H,4-6H2,1H3;1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene?
ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene has a molecular weight of 487.77 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;5-methoxy-2-(4-octoxyphenyl)-1,2-dihydropyridine;4-methylcyclohexene is sourced from PubChem (CID 142023830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).