(E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine

C22H37N — CID 145299376

IUPAC(E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine
SMILESCCCCC(/C=C/C1=C(C)C=CC1CC(CC)CCCC)=N\C
InChIInChI=1S/C22H37N/c1-6-9-11-19(8-3)17-20-14-13-18(4)22(20)16-15-21(23-5)12-10-7-2/h13-16,19-20H,6-12,17H2,1-5H3/b16-15+,23-21+
InChIKeyBEPGSZAHYWKQQY-PRKGTJFTSA-N
MW315.55 g/mol
LogP6.91
Rot. Bonds11

About (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine

(E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine (PubChem CID 145299376) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine.

Molecular Properties

Compound Name(E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine
PubChem CID145299376
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name(E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine
SMILESCCCCC(/C=C/C1=C(C)C=CC1CC(CC)CCCC)=N\C
InChIInChI=1S/C22H37N/c1-6-9-11-19(8-3)17-20-14-13-18(4)22(20)16-15-21(23-5)12-10-7-2/h13-16,19-20H,6-12,17H2,1-5H3/b16-15+,23-21+
InChIKeyBEPGSZAHYWKQQY-PRKGTJFTSA-N
XLogP6.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine?
The IUPAC name of (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine (CID 145299376) is (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine.
What is the SMILES notation for (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine?
The canonical SMILES for (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine is CCCCC(/C=C/C1=C(C)C=CC1CC(CC)CCCC)=N\C.
What is the InChIKey of (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine?
The InChIKey is BEPGSZAHYWKQQY-PRKGTJFTSA-N. The full InChI is InChI=1S/C22H37N/c1-6-9-11-19(8-3)17-20-14-13-18(4)22(20)16-15-21(23-5)12-10-7-2/h13-16,19-20H,6-12,17H2,1-5H3/b16-15+,23-21+.
What are the key properties of (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine?
(E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine has a molecular weight of 315.55 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2-ethylhexyl)-2-methylcyclopenta-1,3-dien-1-yl]-N-methylhept-1-en-3-imine is sourced from PubChem (CID 145299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).