2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid

C17H31NO2 — CID 3021177

IUPAC2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCCC(C)=CCC(CCCN(C)C)C(=O)O
InChIInChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)11-12-16(17(19)20)10-7-13-18(4)5/h8,11,16H,6-7,9-10,12-13H2,1-5H3,(H,19,20)
InChIKeyYJLRGSXYXOQIGX-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.11
Rot. Bonds10

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

2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid (PubChem CID 3021177) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
PubChem CID3021177
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCCC(C)=CCC(CCCN(C)C)C(=O)O
InChIInChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)11-12-16(17(19)20)10-7-13-18(4)5/h8,11,16H,6-7,9-10,12-13H2,1-5H3,(H,19,20)
InChIKeyYJLRGSXYXOQIGX-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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Related Compounds

4,8-Decadienoic acid, 5,9-dimethyl-2-(3-(dimethylamino)propyl)-
CID 6366129
2-(3-Dimethylaminopropyl)-5-methylhex-4-enoic acid
CID 129879880
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propanoic acid
CID 20872282
2-[3-(Dimethylamino)propyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioic acid
CID 53676403
2-[1-(Dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
CID 57027865
3-[3-(Diethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 57047600
2-[1-(Diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
CID 57050469
3-[2-(Diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 57143036
3-[2-(Dimethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 57160864
3-[3-(Dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 57270392
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butanoic acid
CID 67362986
5-[2-(Dimethylamino)ethyl]cyclopentene-1-carboxylic acid
CID 69504827

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
The IUPAC name of 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid (CID 3021177) is 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid is CC(C)=CCCC(C)=CCC(CCCN(C)C)C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
The InChIKey is YJLRGSXYXOQIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-14(2)8-6-9-15(3)11-12-16(17(19)20)10-7-13-18(4)5/h8,11,16H,6-7,9-10,12-13H2,1-5H3,(H,19,20).
What are the key properties of 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid?
2-[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 2-[3-(dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 3021177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).