8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine

C22H41NO — CID 170009204

IUPAC8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine
SMILESC=C(C)CCCCCNC(=C)CCCCCCC1OC1C(C)CC
InChIInChI=1S/C22H41NO/c1-6-19(4)22-21(24-22)16-12-8-7-11-15-20(5)23-17-13-9-10-14-18(2)3/h19,21-23H,2,5-17H2,1,3-4H3
InChIKeyVRLUNKXUMLVEFQ-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.38
Rot. Bonds16

About 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine

8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine (PubChem CID 170009204) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine.

Molecular Properties

Compound Name8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine
PubChem CID170009204
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine
SMILESC=C(C)CCCCCNC(=C)CCCCCCC1OC1C(C)CC
InChIInChI=1S/C22H41NO/c1-6-19(4)22-21(24-22)16-12-8-7-11-15-20(5)23-17-13-9-10-14-18(2)3/h19,21-23H,2,5-17H2,1,3-4H3
InChIKeyVRLUNKXUMLVEFQ-UHFFFAOYSA-N
XLogP6.38
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine?
The IUPAC name of 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine (CID 170009204) is 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine.
What is the SMILES notation for 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine?
The canonical SMILES for 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine is C=C(C)CCCCCNC(=C)CCCCCCC1OC1C(C)CC.
What is the InChIKey of 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine?
The InChIKey is VRLUNKXUMLVEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-6-19(4)22-21(24-22)16-12-8-7-11-15-20(5)23-17-13-9-10-14-18(2)3/h19,21-23H,2,5-17H2,1,3-4H3.
What are the key properties of 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine?
8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine has a molecular weight of 335.58 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-butan-2-yloxiran-2-yl)-N-(6-methylhept-6-enyl)oct-1-en-2-amine is sourced from PubChem (CID 170009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).