3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid

C17H31NO2 — CID 57270392

IUPAC3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCCC(C)=CC(CCCN(C)C)CC(=O)O
InChIInChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)12-16(13-17(19)20)10-7-11-18(4)5/h8,12,16H,6-7,9-11,13H2,1-5H3,(H,19,20)
InChIKeyJCJGDBPGFCATOD-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.11
Rot. Bonds10

About 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid

3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 57270392) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID57270392
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCCC(C)=CC(CCCN(C)C)CC(=O)O
InChIInChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)12-16(13-17(19)20)10-7-11-18(4)5/h8,12,16H,6-7,9-11,13H2,1-5H3,(H,19,20)
InChIKeyJCJGDBPGFCATOD-UHFFFAOYSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.11
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-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid (CID 57270392) is 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid is CC(C)=CCCC(C)=CC(CCCN(C)C)CC(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is JCJGDBPGFCATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)12-16(13-17(19)20)10-7-11-18(4)5/h8,12,16H,6-7,9-11,13H2,1-5H3,(H,19,20).
What are the key properties of 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid has a molecular weight of 281.44 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 57270392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).