2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid

C17H29NO4 — CID 57027865

IUPAC2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
SMILESCC(C)=CCCC(C)=CC(CCN(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C17H29NO4/c1-12(2)7-6-8-13(3)11-14(9-10-18(4)5)15(16(19)20)17(21)22/h7,11,14-15H,6,8-10H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyZGALPODKPUAXSX-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.03
Rot. Bonds10

About 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid

2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid (PubChem CID 57027865) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
PubChem CID57027865
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
SMILESCC(C)=CCCC(C)=CC(CCN(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C17H29NO4/c1-12(2)7-6-8-13(3)11-14(9-10-18(4)5)15(16(19)20)17(21)22/h7,11,14-15H,6,8-10H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyZGALPODKPUAXSX-UHFFFAOYSA-N
XLogP3.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
The IUPAC name of 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid (CID 57027865) is 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
The canonical SMILES for 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid is CC(C)=CCCC(C)=CC(CCN(C)C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
The InChIKey is ZGALPODKPUAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12(2)7-6-8-13(3)11-14(9-10-18(4)5)15(16(19)20)17(21)22/h7,11,14-15H,6,8-10H2,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid has a molecular weight of 311.42 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid is sourced from PubChem (CID 57027865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).