3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine

C18H27N — CID 123788503

IUPAC3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine
SMILES[H]/N=C(\C)C(C=CCC)=CC(=C)CCCC=CC(=C)C
InChIInChI=1S/C18H27N/c1-6-7-13-18(17(5)19)14-16(4)12-10-8-9-11-15(2)3/h7,9,11,13-14,19H,2,4,6,8,10,12H2,1,3,5H3/b11-9?,13-7?,18-14?,19-17+
InChIKeyZFHNOEHIVAIROO-SSKUMSGJSA-N
MW257.42 g/mol
LogP5.78
Rot. Bonds9

About 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine

3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine (PubChem CID 123788503) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine.

Molecular Properties

Compound Name3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine
PubChem CID123788503
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine
SMILES[H]/N=C(\C)C(C=CCC)=CC(=C)CCCC=CC(=C)C
InChIInChI=1S/C18H27N/c1-6-7-13-18(17(5)19)14-16(4)12-10-8-9-11-15(2)3/h7,9,11,13-14,19H,2,4,6,8,10,12H2,1,3,5H3/b11-9?,13-7?,18-14?,19-17+
InChIKeyZFHNOEHIVAIROO-SSKUMSGJSA-N
XLogP5.78
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine?
The IUPAC name of 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine (CID 123788503) is 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine.
What is the SMILES notation for 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine?
The canonical SMILES for 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine is [H]/N=C(\C)C(C=CCC)=CC(=C)CCCC=CC(=C)C.
What is the InChIKey of 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine?
The InChIKey is ZFHNOEHIVAIROO-SSKUMSGJSA-N. The full InChI is InChI=1S/C18H27N/c1-6-7-13-18(17(5)19)14-16(4)12-10-8-9-11-15(2)3/h7,9,11,13-14,19H,2,4,6,8,10,12H2,1,3,5H3/b11-9?,13-7?,18-14?,19-17+.
What are the key properties of 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine?
3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine has a molecular weight of 257.42 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enyl-11-methyl-5-methylidenedodeca-3,9,11-trien-2-imine is sourced from PubChem (CID 123788503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).