2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid

C20H35NO4 — CID 57000917

IUPAC2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid
SMILESCCN(CC)CCCC(C=C(C)CCC=C(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C20H35NO4/c1-6-21(7-2)13-9-12-17(18(19(22)23)20(24)25)14-16(5)11-8-10-15(3)4/h10,14,17-18H,6-9,11-13H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyOMJWVLPLKPFFKB-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.20
Rot. Bonds13

About 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid

2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid (PubChem CID 57000917) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid
PubChem CID57000917
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid
SMILESCCN(CC)CCCC(C=C(C)CCC=C(C)C)C(C(=O)O)C(=O)O
InChIInChI=1S/C20H35NO4/c1-6-21(7-2)13-9-12-17(18(19(22)23)20(24)25)14-16(5)11-8-10-15(3)4/h10,14,17-18H,6-9,11-13H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyOMJWVLPLKPFFKB-UHFFFAOYSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.20
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)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid?
The IUPAC name of 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid (CID 57000917) is 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid.
What is the SMILES notation for 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid?
The canonical SMILES for 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid is CCN(CC)CCCC(C=C(C)CCC=C(C)C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid?
The InChIKey is OMJWVLPLKPFFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-6-21(7-2)13-9-12-17(18(19(22)23)20(24)25)14-16(5)11-8-10-15(3)4/h10,14,17-18H,6-9,11-13H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid?
2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid has a molecular weight of 353.50 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-6,10-dimethylundeca-5,9-dien-4-yl]propanedioic acid is sourced from PubChem (CID 57000917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).