N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide

C17H29NO2 — CID 54471400

IUPACN-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)NCCO
InChIInChI=1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)13-17(20)18-11-12-19/h7,9,13,19H,5-6,8,10-12H2,1-4H3,(H,18,20)
InChIKeyXIPTWGWYBDLXGA-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.51
Rot. Bonds9

About N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide

N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 54471400) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID54471400
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)NCCO
InChIInChI=1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)13-17(20)18-11-12-19/h7,9,13,19H,5-6,8,10-12H2,1-4H3,(H,18,20)
InChIKeyXIPTWGWYBDLXGA-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 54471400) is N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide is CC(C)=CCCC(C)=CCCC(C)=CC(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is XIPTWGWYBDLXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)13-17(20)18-11-12-19/h7,9,13,19H,5-6,8,10-12H2,1-4H3,(H,18,20).
What are the key properties of N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 279.42 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 54471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).