(Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine

C39H65N — CID 91245954

IUPAC(Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine
SMILESC=CC(/C=C\C(C)=N\CC(CCC)CCCCCC1=CC=C(CC)CCCC1)CCC(=C)CC(C)C1CCCC1
InChIInChI=1S/C39H65N/c1-7-17-38(21-12-10-11-19-37-20-14-13-18-35(8-2)28-29-37)31-40-34(6)25-27-36(9-3)26-24-32(4)30-33(5)39-22-15-16-23-39/h9,25,27-29,33,36,38-39H,3-4,7-8,10-24,26,30-31H2,1-2,5-6H3/b27-25-,35-28?,37-29?,40-34+
InChIKeyUFCFXEAGWJVVDQ-LPANFZRJSA-N
MW547.96 g/mol
LogP12.56
Rot. Bonds20

About (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine

(Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine (PubChem CID 91245954) has the molecular formula C39H65N and a molecular weight of 547.96 g/mol. Its IUPAC name is (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine.

Molecular Properties

Compound Name(Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine
PubChem CID91245954
Molecular FormulaC39H65N
Molecular Weight547.96 g/mol
Exact Mass547.51
IUPAC Name(Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine
SMILESC=CC(/C=C\C(C)=N\CC(CCC)CCCCCC1=CC=C(CC)CCCC1)CCC(=C)CC(C)C1CCCC1
InChIInChI=1S/C39H65N/c1-7-17-38(21-12-10-11-19-37-20-14-13-18-35(8-2)28-29-37)31-40-34(6)25-27-36(9-3)26-24-32(4)30-33(5)39-22-15-16-23-39/h9,25,27-29,33,36,38-39H,3-4,7-8,10-24,26,30-31H2,1-2,5-6H3/b27-25-,35-28?,37-29?,40-34+
InChIKeyUFCFXEAGWJVVDQ-LPANFZRJSA-N
XLogP12.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 512.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine with MolForge

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Related Compounds

(1Z)-7-methyl-9-azabicyclo[6.5.0]trideca-1,3,8-triene
CID 90700421
1-methyl-9-(3-methylbutyl)-7,8-dihydro-3H-cycloocta[c]pyrrole
CID 91131930
1-Methyl-10-(3-methylpentyl)-3,4,8,9-tetrahydrocycloocta[c]pyridine
CID 91269631
(5Z)-6-butan-2-yl-5-but-2-enylidene-3,4-dihydro-2H-pyridine
CID 91475179
(3aZ)-9-methyl-3,7,8,9-tetrahydro-2H-cycloocta[b]pyrrole
CID 91485448
(2Z)-N-(3-cyclopentylbutyl)-5-methylocta-2,5-dien-4-imine
CID 123142784
(3aZ,5Z)-9-methyl-3,7,8,9-tetrahydro-2H-cycloocta[b]pyrrole
CID 123297069
4-(Cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene
CID 123304381
(5Z)-9-methyl-3,7,8,9-tetrahydro-2H-cycloocta[b]pyrrole
CID 123490141
(8E)-10-ethyl-4-methyl-8-pentylidene-6-azatricyclo[9.4.1.02,7]hexadeca-6,11(16),12-triene
CID 123501414
(3E,7E)-9-[cyclobutylidene-(3-methylcyclopentyl)methyl]-N-(3-ethyl-3-methylpentyl)-2,2,3,4,10-pentamethylundeca-3,7,9-trien-5-imine
CID 123575445
(6Z)-3,7-diethyl-N-methyl-6-(3-methylhexan-2-yl)-5-pentan-2-ylidenepentadeca-6,10-dien-4-imine
CID 123750431

Frequently Asked Questions

What is the IUPAC name of (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine?
The IUPAC name of (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine (CID 91245954) is (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine.
What is the SMILES notation for (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine?
The canonical SMILES for (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine is C=CC(/C=C\C(C)=N\CC(CCC)CCCCCC1=CC=C(CC)CCCC1)CCC(=C)CC(C)C1CCCC1.
What is the InChIKey of (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine?
The InChIKey is UFCFXEAGWJVVDQ-LPANFZRJSA-N. The full InChI is InChI=1S/C39H65N/c1-7-17-38(21-12-10-11-19-37-20-14-13-18-35(8-2)28-29-37)31-40-34(6)25-27-36(9-3)26-24-32(4)30-33(5)39-22-15-16-23-39/h9,25,27-29,33,36,38-39H,3-4,7-8,10-24,26,30-31H2,1-2,5-6H3/b27-25-,35-28?,37-29?,40-34+.
What are the key properties of (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine?
(Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine has a molecular weight of 547.96 g/mol, XLogP of 12.56, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-10-cyclopentyl-5-ethenyl-N-[7-(4-ethylcycloocta-1,3-dien-1-yl)-2-propylheptyl]-8-methylideneundec-3-en-2-imine is sourced from PubChem (CID 91245954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).