(2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine

C17H29N — CID 126592698

IUPAC(2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine
SMILESC=C=C(C)[C@@H](/C=N/C(=C)CCCCCC)C(C)C
InChIInChI=1S/C17H29N/c1-7-9-10-11-12-16(6)18-13-17(14(3)4)15(5)8-2/h13-14,17H,2,6-7,9-12H2,1,3-5H3/b18-13+/t17-/m0/s1
InChIKeyBYJHRJXWVPWJML-NAVNFMRLSA-N
MW247.43 g/mol
LogP5.54
Rot. Bonds9

About (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine

(2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine (PubChem CID 126592698) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine.

Molecular Properties

Compound Name(2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine
PubChem CID126592698
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name(2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine
SMILESC=C=C(C)[C@@H](/C=N/C(=C)CCCCCC)C(C)C
InChIInChI=1S/C17H29N/c1-7-9-10-11-12-16(6)18-13-17(14(3)4)15(5)8-2/h13-14,17H,2,6-7,9-12H2,1,3-5H3/b18-13+/t17-/m0/s1
InChIKeyBYJHRJXWVPWJML-NAVNFMRLSA-N
XLogP5.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine?
The IUPAC name of (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine (CID 126592698) is (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine.
What is the SMILES notation for (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine?
The canonical SMILES for (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine is C=C=C(C)[C@@H](/C=N/C(=C)CCCCCC)C(C)C.
What is the InChIKey of (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine?
The InChIKey is BYJHRJXWVPWJML-NAVNFMRLSA-N. The full InChI is InChI=1S/C17H29N/c1-7-9-10-11-12-16(6)18-13-17(14(3)4)15(5)8-2/h13-14,17H,2,6-7,9-12H2,1,3-5H3/b18-13+/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine?
(2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine has a molecular weight of 247.43 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-oct-1-en-2-yl-2-propan-2-ylpenta-3,4-dien-1-imine is sourced from PubChem (CID 126592698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).