(3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol

C17H25NO — CID 174150594

IUPAC(3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol
SMILESC=C(O)[C@@H](CC)N1C/C=C/C/C=C\C/C=C(\C)C1=C
InChIInChI=1S/C17H25NO/c1-5-17(16(4)19)18-13-11-9-7-6-8-10-12-14(2)15(18)3/h6,8-9,11-12,17,19H,3-5,7,10,13H2,1-2H3/b8-6-,11-9+,14-12+/t17-/m1/s1
InChIKeyOUWDWTWASFFJOI-CLIISZFVSA-N
MW259.39 g/mol
LogP4.50
Rot. Bonds3

About (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol

(3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol (PubChem CID 174150594) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol.

Molecular Properties

Compound Name(3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol
PubChem CID174150594
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol
SMILESC=C(O)[C@@H](CC)N1C/C=C/C/C=C\C/C=C(\C)C1=C
InChIInChI=1S/C17H25NO/c1-5-17(16(4)19)18-13-11-9-7-6-8-10-12-14(2)15(18)3/h6,8-9,11-12,17,19H,3-5,7,10,13H2,1-2H3/b8-6-,11-9+,14-12+/t17-/m1/s1
InChIKeyOUWDWTWASFFJOI-CLIISZFVSA-N
XLogP4.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol?
The IUPAC name of (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol (CID 174150594) is (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol.
What is the SMILES notation for (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol?
The canonical SMILES for (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol is C=C(O)[C@@H](CC)N1C/C=C/C/C=C\C/C=C(\C)C1=C.
What is the InChIKey of (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol?
The InChIKey is OUWDWTWASFFJOI-CLIISZFVSA-N. The full InChI is InChI=1S/C17H25NO/c1-5-17(16(4)19)18-13-11-9-7-6-8-10-12-14(2)15(18)3/h6,8-9,11-12,17,19H,3-5,7,10,13H2,1-2H3/b8-6-,11-9+,14-12+/t17-/m1/s1.
What are the key properties of (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol?
(3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol has a molecular weight of 259.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3E,6Z,9E)-3-methyl-2-methylidene-1-azacycloundeca-3,6,9-trien-1-yl]pent-1-en-2-ol is sourced from PubChem (CID 174150594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).