(6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine

C16H31N — CID 174011043

IUPAC(6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine
SMILESCC[C@H](C)CC(C)(C/C(C)=N\C)C(C)=C(C)C
InChIInChI=1S/C16H31N/c1-9-13(4)10-16(7,11-14(5)17-8)15(6)12(2)3/h13H,9-11H2,1-8H3/b17-14-/t13-,16?/m0/s1
InChIKeyZQBQVFYJDNBGFT-YOEVBHMESA-N
MW237.43 g/mol
LogP5.27
Rot. Bonds6

About (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine

(6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine (PubChem CID 174011043) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine.

Molecular Properties

Compound Name(6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine
PubChem CID174011043
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name(6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine
SMILESCC[C@H](C)CC(C)(C/C(C)=N\C)C(C)=C(C)C
InChIInChI=1S/C16H31N/c1-9-13(4)10-16(7,11-14(5)17-8)15(6)12(2)3/h13H,9-11H2,1-8H3/b17-14-/t13-,16?/m0/s1
InChIKeyZQBQVFYJDNBGFT-YOEVBHMESA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine?
The IUPAC name of (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine (CID 174011043) is (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine.
What is the SMILES notation for (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine?
The canonical SMILES for (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine is CC[C@H](C)CC(C)(C/C(C)=N\C)C(C)=C(C)C.
What is the InChIKey of (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine?
The InChIKey is ZQBQVFYJDNBGFT-YOEVBHMESA-N. The full InChI is InChI=1S/C16H31N/c1-9-13(4)10-16(7,11-14(5)17-8)15(6)12(2)3/h13H,9-11H2,1-8H3/b17-14-/t13-,16?/m0/s1.
What are the key properties of (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine?
(6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine has a molecular weight of 237.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,4,6-trimethyl-4-(3-methylbut-2-en-2-yl)octan-2-imine is sourced from PubChem (CID 174011043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).