(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid

C18H33NO2 — CID 88844095

IUPAC(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
SMILESCCN(CC)CCC(/C=C(\C)CCC=C(C)C)CC(=O)O
InChIInChI=1S/C18H33NO2/c1-6-19(7-2)12-11-17(14-18(20)21)13-16(5)10-8-9-15(3)4/h9,13,17H,6-8,10-12,14H2,1-5H3,(H,20,21)/b16-13+
InChIKeyPSNVMVIYRQGIAF-DTQAZKPQSA-N
MW295.47 g/mol
LogP4.50
Rot. Bonds11

About (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid

(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 88844095) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID88844095
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
SMILESCCN(CC)CCC(/C=C(\C)CCC=C(C)C)CC(=O)O
InChIInChI=1S/C18H33NO2/c1-6-19(7-2)12-11-17(14-18(20)21)13-16(5)10-8-9-15(3)4/h9,13,17H,6-8,10-12,14H2,1-5H3,(H,20,21)/b16-13+
InChIKeyPSNVMVIYRQGIAF-DTQAZKPQSA-N
XLogP4.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid (CID 88844095) is (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid is CCN(CC)CCC(/C=C(\C)CCC=C(C)C)CC(=O)O.
What is the InChIKey of (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is PSNVMVIYRQGIAF-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H33NO2/c1-6-19(7-2)12-11-17(14-18(20)21)13-16(5)10-8-9-15(3)4/h9,13,17H,6-8,10-12,14H2,1-5H3,(H,20,21)/b16-13+.
What are the key properties of (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid has a molecular weight of 295.47 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 88844095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).