7-(diethylamino)-2-methylideneheptanoic acid

C12H23NO2 — CID 18414877

IUPAC7-(diethylamino)-2-methylideneheptanoic acid
SMILESC=C(CCCCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-13(5-2)10-8-6-7-9-11(3)12(14)15/h3-10H2,1-2H3,(H,14,15)
InChIKeyRPZSFKROTOHINZ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.53
Rot. Bonds9

About 7-(diethylamino)-2-methylideneheptanoic acid

7-(diethylamino)-2-methylideneheptanoic acid (PubChem CID 18414877) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 7-(diethylamino)-2-methylideneheptanoic acid.

Molecular Properties

Compound Name7-(diethylamino)-2-methylideneheptanoic acid
PubChem CID18414877
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name7-(diethylamino)-2-methylideneheptanoic acid
SMILESC=C(CCCCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-13(5-2)10-8-6-7-9-11(3)12(14)15/h3-10H2,1-2H3,(H,14,15)
InChIKeyRPZSFKROTOHINZ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-2-methylideneheptanoic acid?
The IUPAC name of 7-(diethylamino)-2-methylideneheptanoic acid (CID 18414877) is 7-(diethylamino)-2-methylideneheptanoic acid.
What is the SMILES notation for 7-(diethylamino)-2-methylideneheptanoic acid?
The canonical SMILES for 7-(diethylamino)-2-methylideneheptanoic acid is C=C(CCCCCN(CC)CC)C(=O)O.
What is the InChIKey of 7-(diethylamino)-2-methylideneheptanoic acid?
The InChIKey is RPZSFKROTOHINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-13(5-2)10-8-6-7-9-11(3)12(14)15/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 7-(diethylamino)-2-methylideneheptanoic acid?
7-(diethylamino)-2-methylideneheptanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-2-methylideneheptanoic acid is sourced from PubChem (CID 18414877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).