N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine

C21H39N — CID 129066493

IUPACN-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine
SMILESC=C(/C=C(\C)C(C)/N=C(\CC)C(CCC)CCC)CCCC
InChIInChI=1S/C21H39N/c1-8-12-15-17(5)16-18(6)19(7)22-21(11-4)20(13-9-2)14-10-3/h16,19-20H,5,8-15H2,1-4,6-7H3/b18-16+,22-21+
InChIKeyJJLSAQJPAOBHOG-HLSPWXCOSA-N
MW305.55 g/mol
LogP7.14
Rot. Bonds12

About N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine

N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine (PubChem CID 129066493) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine.

Molecular Properties

Compound NameN-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine
PubChem CID129066493
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC NameN-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine
SMILESC=C(/C=C(\C)C(C)/N=C(\CC)C(CCC)CCC)CCCC
InChIInChI=1S/C21H39N/c1-8-12-15-17(5)16-18(6)19(7)22-21(11-4)20(13-9-2)14-10-3/h16,19-20H,5,8-15H2,1-4,6-7H3/b18-16+,22-21+
InChIKeyJJLSAQJPAOBHOG-HLSPWXCOSA-N
XLogP7.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine?
The IUPAC name of N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine (CID 129066493) is N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine.
What is the SMILES notation for N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine?
The canonical SMILES for N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine is C=C(/C=C(\C)C(C)/N=C(\CC)C(CCC)CCC)CCCC.
What is the InChIKey of N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine?
The InChIKey is JJLSAQJPAOBHOG-HLSPWXCOSA-N. The full InChI is InChI=1S/C21H39N/c1-8-12-15-17(5)16-18(6)19(7)22-21(11-4)20(13-9-2)14-10-3/h16,19-20H,5,8-15H2,1-4,6-7H3/b18-16+,22-21+.
What are the key properties of N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine?
N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine has a molecular weight of 305.55 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methyl-5-methylidenenon-3-en-2-yl]-4-propylheptan-3-imine is sourced from PubChem (CID 129066493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).