3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione

C20H37N3O3 — CID 23380487

IUPAC3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione
SMILESC/C=C/CC(C)C(O)C1C(=O)NCCCCN(C)C(C(C)C)C(=O)N1C
InChIInChI=1S/C20H37N3O3/c1-7-8-11-15(4)18(24)17-19(25)21-12-9-10-13-22(5)16(14(2)3)20(26)23(17)6/h7-8,14-18,24H,9-13H2,1-6H3,(H,21,25)/b8-7+
InChIKeyZOBBCBSJQDMETE-BQYQJAHWSA-N
MW367.53 g/mol
LogP1.64
Rot. Bonds5

About 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione

3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione (PubChem CID 23380487) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione
PubChem CID23380487
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione
SMILESC/C=C/CC(C)C(O)C1C(=O)NCCCCN(C)C(C(C)C)C(=O)N1C
InChIInChI=1S/C20H37N3O3/c1-7-8-11-15(4)18(24)17-19(25)21-12-9-10-13-22(5)16(14(2)3)20(26)23(17)6/h7-8,14-18,24H,9-13H2,1-6H3,(H,21,25)/b8-7+
InChIKeyZOBBCBSJQDMETE-BQYQJAHWSA-N
XLogP1.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione?
The IUPAC name of 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione (CID 23380487) is 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione.
What is the SMILES notation for 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione?
The canonical SMILES for 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione is C/C=C/CC(C)C(O)C1C(=O)NCCCCN(C)C(C(C)C)C(=O)N1C.
What is the InChIKey of 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione?
The InChIKey is ZOBBCBSJQDMETE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-7-8-11-15(4)18(24)17-19(25)21-12-9-10-13-22(5)16(14(2)3)20(26)23(17)6/h7-8,14-18,24H,9-13H2,1-6H3,(H,21,25)/b8-7+.
What are the key properties of 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione?
3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione has a molecular weight of 367.53 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,7-dimethyl-6-propan-2-yl-1,4,7-triazacycloundecane-2,5-dione is sourced from PubChem (CID 23380487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).