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

C19H33NO4 — CID 57050469

IUPAC2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
SMILESCCN(CC)CCC(C=C(C)CCC=C(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C19H33NO4/c1-6-20(7-2)12-11-16(17(18(21)22)19(23)24)13-15(5)10-8-9-14(3)4/h9,13,16-17H,6-8,10-12H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyTURALJBPRJZSHJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.81
Rot. Bonds12

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

2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid (PubChem CID 57050469) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
PubChem CID57050469
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid
SMILESCCN(CC)CCC(C=C(C)CCC=C(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C19H33NO4/c1-6-20(7-2)12-11-16(17(18(21)22)19(23)24)13-15(5)10-8-9-14(3)4/h9,13,16-17H,6-8,10-12H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyTURALJBPRJZSHJ-UHFFFAOYSA-N
XLogP3.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.81
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-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
The IUPAC name of 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid (CID 57050469) is 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid.
What is the SMILES notation for 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
The canonical SMILES for 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid is CCN(CC)CCC(C=C(C)CCC=C(C)C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
The InChIKey is TURALJBPRJZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-6-20(7-2)12-11-16(17(18(21)22)19(23)24)13-15(5)10-8-9-14(3)4/h9,13,16-17H,6-8,10-12H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid?
2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid has a molecular weight of 339.48 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-5,9-dimethyldeca-4,8-dien-3-yl]propanedioic acid is sourced from PubChem (CID 57050469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).