(4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol

C12H21NO2 — CID 88898684

IUPAC(4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol
SMILESC=C/C=C(\C)C(OCCN(C)C)C(=C)O
InChIInChI=1S/C12H21NO2/c1-6-7-10(2)12(11(3)14)15-9-8-13(4)5/h6-7,12,14H,1,3,8-9H2,2,4-5H3/b10-7+
InChIKeyXYSMYGHSQCUEPN-JXMROGBWSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds7

About (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol

(4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol (PubChem CID 88898684) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol.

Molecular Properties

Compound Name(4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol
PubChem CID88898684
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol
SMILESC=C/C=C(\C)C(OCCN(C)C)C(=C)O
InChIInChI=1S/C12H21NO2/c1-6-7-10(2)12(11(3)14)15-9-8-13(4)5/h6-7,12,14H,1,3,8-9H2,2,4-5H3/b10-7+
InChIKeyXYSMYGHSQCUEPN-JXMROGBWSA-N
XLogP2.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
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 (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol?
The IUPAC name of (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol (CID 88898684) is (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol.
What is the SMILES notation for (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol?
The canonical SMILES for (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol is C=C/C=C(\C)C(OCCN(C)C)C(=C)O.
What is the InChIKey of (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol?
The InChIKey is XYSMYGHSQCUEPN-JXMROGBWSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-7-10(2)12(11(3)14)15-9-8-13(4)5/h6-7,12,14H,1,3,8-9H2,2,4-5H3/b10-7+.
What are the key properties of (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol?
(4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol has a molecular weight of 211.30 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[2-(dimethylamino)ethoxy]-4-methylhepta-1,4,6-trien-2-ol is sourced from PubChem (CID 88898684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).