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

C18H33NO2 — CID 57143036

IUPAC3-[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)
InChIKeyPSNVMVIYRQGIAF-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.50
Rot. Bonds11

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

3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 57143036) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID57143036
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name3-[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)
InChIKeyPSNVMVIYRQGIAF-UHFFFAOYSA-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 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid (CID 57143036) is 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for 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 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is PSNVMVIYRQGIAF-UHFFFAOYSA-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).
What are the key properties of 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid?
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 3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 57143036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).