1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane

C31H57N — CID 142530222

IUPAC1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane
SMILESCCC/C(C)=C1/C(/C(C)=N/C=C(C)C)=C[C@@H](C)C1C.CCCCCC(C)(CC)CCCC
InChIInChI=1S/C18H29N.C13H28/c1-8-9-13(4)18-15(6)14(5)10-17(18)16(7)19-11-12(2)3;1-5-8-10-12-13(4,7-3)11-9-6-2/h10-11,14-15H,8-9H2,1-7H3;5-12H2,1-4H3/b18-13+,19-16+;/t14-,15?;/m1./s1
InChIKeyDKTSQUPDNSURRG-XPYRBWLVSA-N
MW443.80 g/mol
LogP10.87
Rot. Bonds12

About 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane

1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane (PubChem CID 142530222) has the molecular formula C31H57N and a molecular weight of 443.80 g/mol. Its IUPAC name is 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane.

Molecular Properties

Compound Name1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane
PubChem CID142530222
Molecular FormulaC31H57N
Molecular Weight443.80 g/mol
Exact Mass443.45
IUPAC Name1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane
SMILESCCC/C(C)=C1/C(/C(C)=N/C=C(C)C)=C[C@@H](C)C1C.CCCCCC(C)(CC)CCCC
InChIInChI=1S/C18H29N.C13H28/c1-8-9-13(4)18-15(6)14(5)10-17(18)16(7)19-11-12(2)3;1-5-8-10-12-13(4,7-3)11-9-6-2/h10-11,14-15H,8-9H2,1-7H3;5-12H2,1-4H3/b18-13+,19-16+;/t14-,15?;/m1./s1
InChIKeyDKTSQUPDNSURRG-XPYRBWLVSA-N
XLogP10.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6E,7E)-N-ethenyl-3-ethyl-2-fluoro-8-(2-fluoropropan-2-yl)-2-methyl-6-propylidenedeca-7,9-dien-5-imine
CID 166651414
(3E,10Z)-8-ethyl-14-fluoro-5,10-dimethyl-3-[(3Z)-2-methylhepta-1,3,6-trien-3-yl]-7-methylidene-N-prop-2-enyl-8-propyltetradeca-3,10-dien-2-imine
CID 167265238
1-[6-(2-fluoro-3-methylhex-4-en-3-yl)cyclohexa-1,3-dien-1-yl]-N-[(E)-2-fluoroprop-1-enyl]ethanimine
CID 142357536
1,4-di(propan-2-yl)-6H-cyclopenta[c]pyridine
CID 20621283
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine
CID 123401859
(6Z)-3,7-diethyl-N-methyl-6-(3-methylhexan-2-yl)-5-pentan-2-ylidenepentadeca-6,10-dien-4-imine
CID 123750431
(E)-N,3,6,11,11,13-hexamethyltetradec-2-en-4-imine
CID 123850959
(Z,6E)-7-(1-but-1-enyl-2-methylcyclopropyl)-N-ethenyl-6-ethylidene-4-propan-2-ylidenenon-2-en-5-imine
CID 126602783
(3E,8Z,10Z)-7-ethyl-6,6-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]-1-azacycloundeca-1,3,8,10-tetraene
CID 129237976
N-[(Z)-2-methylbut-1-enyl]-1-[2-(3-methylhex-4-en-3-yl)-2,3-dihydronaphthalen-1-yl]propan-1-imine
CID 130178634
(Z)-5-cyclopentyl-N-[(E)-2-ethenyl-5-ethyl-4,5-dimethylhept-1-enyl]non-2-en-4-imine
CID 130325532

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane?
The IUPAC name of 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane (CID 142530222) is 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane.
What is the SMILES notation for 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane?
The canonical SMILES for 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane is CCC/C(C)=C1/C(/C(C)=N/C=C(C)C)=C[C@@H](C)C1C.CCCCCC(C)(CC)CCCC.
What is the InChIKey of 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane?
The InChIKey is DKTSQUPDNSURRG-XPYRBWLVSA-N. The full InChI is InChI=1S/C18H29N.C13H28/c1-8-9-13(4)18-15(6)14(5)10-17(18)16(7)19-11-12(2)3;1-5-8-10-12-13(4,7-3)11-9-6-2/h10-11,14-15H,8-9H2,1-7H3;5-12H2,1-4H3/b18-13+,19-16+;/t14-,15?;/m1./s1.
What are the key properties of 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane?
1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane has a molecular weight of 443.80 g/mol, XLogP of 10.87, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane is sourced from PubChem (CID 142530222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).