2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine

C21H41NO — CID 167030835

IUPAC2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine
SMILESCC(C)CC(C)(C)C(C)(N)OCC(C)(C)C1CC/C=C\CCC1
InChIInChI=1S/C21H41NO/c1-17(2)15-20(5,6)21(7,22)23-16-19(3,4)18-13-11-9-8-10-12-14-18/h8-9,17-18H,10-16,22H2,1-7H3/b9-8-
InChIKeyIKDBXQPOLWKENP-HJWRWDBZSA-N
MW323.57 g/mol
LogP5.91
Rot. Bonds7

About 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine

2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine (PubChem CID 167030835) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine.

Molecular Properties

Compound Name2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine
PubChem CID167030835
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine
SMILESCC(C)CC(C)(C)C(C)(N)OCC(C)(C)C1CC/C=C\CCC1
InChIInChI=1S/C21H41NO/c1-17(2)15-20(5,6)21(7,22)23-16-19(3,4)18-13-11-9-8-10-12-14-18/h8-9,17-18H,10-16,22H2,1-7H3/b9-8-
InChIKeyIKDBXQPOLWKENP-HJWRWDBZSA-N
XLogP5.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine?
The IUPAC name of 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine (CID 167030835) is 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine.
What is the SMILES notation for 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine?
The canonical SMILES for 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine is CC(C)CC(C)(C)C(C)(N)OCC(C)(C)C1CC/C=C\CCC1.
What is the InChIKey of 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine?
The InChIKey is IKDBXQPOLWKENP-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H41NO/c1-17(2)15-20(5,6)21(7,22)23-16-19(3,4)18-13-11-9-8-10-12-14-18/h8-9,17-18H,10-16,22H2,1-7H3/b9-8-.
What are the key properties of 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine?
2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine has a molecular weight of 323.57 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4Z)-cyclooct-4-en-1-yl]-2-methylpropoxy]-3,3,5-trimethylhexan-2-amine is sourced from PubChem (CID 167030835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).