(4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol

C17H31NO — CID 126518656

IUPAC(4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol
SMILESC=CC/C(N)=C(O)\C(=C/C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H31NO/c1-9-10-14(18)15(19)13(17(6,7)8)11-12(2)16(3,4)5/h9,11-12,19H,1,10,18H2,2-8H3/b13-11+,15-14-
InChIKeyLGTLBCDPPMIQGG-RZVDUMMSSA-N
MW265.44 g/mol
LogP4.95
Rot. Bonds4

About (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol

(4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol (PubChem CID 126518656) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol.

Molecular Properties

Compound Name(4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol
PubChem CID126518656
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol
SMILESC=CC/C(N)=C(O)\C(=C/C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H31NO/c1-9-10-14(18)15(19)13(17(6,7)8)11-12(2)16(3,4)5/h9,11-12,19H,1,10,18H2,2-8H3/b13-11+,15-14-
InChIKeyLGTLBCDPPMIQGG-RZVDUMMSSA-N
XLogP4.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol?
The IUPAC name of (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol (CID 126518656) is (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol.
What is the SMILES notation for (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol?
The canonical SMILES for (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol is C=CC/C(N)=C(O)\C(=C/C(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol?
The InChIKey is LGTLBCDPPMIQGG-RZVDUMMSSA-N. The full InChI is InChI=1S/C17H31NO/c1-9-10-14(18)15(19)13(17(6,7)8)11-12(2)16(3,4)5/h9,11-12,19H,1,10,18H2,2-8H3/b13-11+,15-14-.
What are the key properties of (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol?
(4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol has a molecular weight of 265.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4-amino-6-tert-butyl-8,9,9-trimethyldeca-1,4,6-trien-5-ol is sourced from PubChem (CID 126518656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).