(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid

C14H23NO3 — CID 70584548

IUPAC(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid
SMILESC/C=C(\CCCCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C14H23NO3/c1-2-12(14(17)18)8-4-5-9-13(16)15-10-6-3-7-11-15/h2H,3-11H2,1H3,(H,17,18)/b12-2+
InChIKeyVKCFPWWWEXTELG-SWGQDTFXSA-N
MW253.34 g/mol
LogP2.59
Rot. Bonds6

About (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid

(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid (PubChem CID 70584548) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid
PubChem CID70584548
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid
SMILESC/C=C(\CCCCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C14H23NO3/c1-2-12(14(17)18)8-4-5-9-13(16)15-10-6-3-7-11-15/h2H,3-11H2,1H3,(H,17,18)/b12-2+
InChIKeyVKCFPWWWEXTELG-SWGQDTFXSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.59
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 (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid?
The IUPAC name of (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid (CID 70584548) is (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid.
What is the SMILES notation for (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid?
The canonical SMILES for (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid is C/C=C(\CCCCC(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid?
The InChIKey is VKCFPWWWEXTELG-SWGQDTFXSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-12(14(17)18)8-4-5-9-13(16)15-10-6-3-7-11-15/h2H,3-11H2,1H3,(H,17,18)/b12-2+.
What are the key properties of (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid?
(2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-7-oxo-7-piperidin-1-ylheptanoic acid is sourced from PubChem (CID 70584548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).