(2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol

C16H29NO2 — CID 118104485

IUPAC(2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol
SMILESC=C(/C=C\C=C(/C)[C@@](O)(CC)[C@@H](C)CN(C)C)OC
InChIInChI=1S/C16H29NO2/c1-8-16(18,14(3)12-17(5)6)13(2)10-9-11-15(4)19-7/h9-11,14,18H,4,8,12H2,1-3,5-7H3/b11-9-,13-10+/t14-,16-/m0/s1
InChIKeyULPHVXWRTAPXLK-FZQSXEDSSA-N
MW267.41 g/mol
LogP2.99
Rot. Bonds8

About (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol

(2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol (PubChem CID 118104485) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol.

Molecular Properties

Compound Name(2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol
PubChem CID118104485
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol
SMILESC=C(/C=C\C=C(/C)[C@@](O)(CC)[C@@H](C)CN(C)C)OC
InChIInChI=1S/C16H29NO2/c1-8-16(18,14(3)12-17(5)6)13(2)10-9-11-15(4)19-7/h9-11,14,18H,4,8,12H2,1-3,5-7H3/b11-9-,13-10+/t14-,16-/m0/s1
InChIKeyULPHVXWRTAPXLK-FZQSXEDSSA-N
XLogP2.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol?
The IUPAC name of (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol (CID 118104485) is (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol.
What is the SMILES notation for (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol?
The canonical SMILES for (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol is C=C(/C=C\C=C(/C)[C@@](O)(CC)[C@@H](C)CN(C)C)OC.
What is the InChIKey of (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol?
The InChIKey is ULPHVXWRTAPXLK-FZQSXEDSSA-N. The full InChI is InChI=1S/C16H29NO2/c1-8-16(18,14(3)12-17(5)6)13(2)10-9-11-15(4)19-7/h9-11,14,18H,4,8,12H2,1-3,5-7H3/b11-9-,13-10+/t14-,16-/m0/s1.
What are the key properties of (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol?
(2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol has a molecular weight of 267.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E,6Z)-1-(dimethylamino)-3-ethyl-8-methoxy-2,4-dimethylnona-4,6,8-trien-3-ol is sourced from PubChem (CID 118104485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).