2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid

C14H23NO4 — CID 167753809

IUPAC2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid
SMILESO=C(O)CC1(NCC=C2CCOCC2)CCCOC1
InChIInChI=1S/C14H23NO4/c16-13(17)10-14(5-1-7-19-11-14)15-6-2-12-3-8-18-9-4-12/h2,15H,1,3-11H2,(H,16,17)
InChIKeyNUSHAWNFGVRJMN-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.34
Rot. Bonds5

About 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid

2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid (PubChem CID 167753809) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid
PubChem CID167753809
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid
SMILESO=C(O)CC1(NCC=C2CCOCC2)CCCOC1
InChIInChI=1S/C14H23NO4/c16-13(17)10-14(5-1-7-19-11-14)15-6-2-12-3-8-18-9-4-12/h2,15H,1,3-11H2,(H,16,17)
InChIKeyNUSHAWNFGVRJMN-UHFFFAOYSA-N
XLogP1.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid?
The IUPAC name of 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid (CID 167753809) is 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid is O=C(O)CC1(NCC=C2CCOCC2)CCCOC1.
What is the InChIKey of 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid?
The InChIKey is NUSHAWNFGVRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c16-13(17)10-14(5-1-7-19-11-14)15-6-2-12-3-8-18-9-4-12/h2,15H,1,3-11H2,(H,16,17).
What are the key properties of 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid?
2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(oxan-4-ylidene)ethylamino]oxan-3-yl]acetic acid is sourced from PubChem (CID 167753809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).