(E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid

C18H31NO5 — CID 6437675

IUPAC(E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid
SMILESO=C(O)CCC(=O)CCCCCC/C=C/CCCCNCC(=O)O
InChIInChI=1S/C18H31NO5/c20-16(12-13-17(21)22)11-9-7-5-3-1-2-4-6-8-10-14-19-15-18(23)24/h2,4,19H,1,3,5-15H2,(H,21,22)(H,23,24)/b4-2+
InChIKeyZFKJGMPTSQUGSL-DUXPYHPUSA-N
MW341.45 g/mol
LogP3.16
Rot. Bonds17

About (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid

(E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid (PubChem CID 6437675) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid.

Molecular Properties

Compound Name(E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid
PubChem CID6437675
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid
SMILESO=C(O)CCC(=O)CCCCCC/C=C/CCCCNCC(=O)O
InChIInChI=1S/C18H31NO5/c20-16(12-13-17(21)22)11-9-7-5-3-1-2-4-6-8-10-14-19-15-18(23)24/h2,4,19H,1,3,5-15H2,(H,21,22)(H,23,24)/b4-2+
InChIKeyZFKJGMPTSQUGSL-DUXPYHPUSA-N
XLogP3.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid?
The IUPAC name of (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid (CID 6437675) is (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid.
What is the SMILES notation for (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid?
The canonical SMILES for (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid is O=C(O)CCC(=O)CCCCCC/C=C/CCCCNCC(=O)O.
What is the InChIKey of (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid?
The InChIKey is ZFKJGMPTSQUGSL-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H31NO5/c20-16(12-13-17(21)22)11-9-7-5-3-1-2-4-6-8-10-14-19-15-18(23)24/h2,4,19H,1,3,5-15H2,(H,21,22)(H,23,24)/b4-2+.
What are the key properties of (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid?
(E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.16, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-(carboxymethylamino)-4-oxohexadec-11-enoic acid is sourced from PubChem (CID 6437675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).