(2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid

C14H20O6 — CID 132607008

IUPAC(2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid
SMILESCCCCCCCC(O)=C1C(=O)C[C@H](C(=O)O)OC1=O
InChIInChI=1S/C14H20O6/c1-2-3-4-5-6-7-9(15)12-10(16)8-11(13(17)18)20-14(12)19/h11,15H,2-8H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyNDAABIBRNUNGAB-LLVKDONJSA-N
MW284.31 g/mol
LogP2.13
Rot. Bonds7

About (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid

(2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid (PubChem CID 132607008) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid
PubChem CID132607008
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid
SMILESCCCCCCCC(O)=C1C(=O)C[C@H](C(=O)O)OC1=O
InChIInChI=1S/C14H20O6/c1-2-3-4-5-6-7-9(15)12-10(16)8-11(13(17)18)20-14(12)19/h11,15H,2-8H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyNDAABIBRNUNGAB-LLVKDONJSA-N
XLogP2.13
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid?
The IUPAC name of (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid (CID 132607008) is (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid.
What is the SMILES notation for (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid?
The canonical SMILES for (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid is CCCCCCCC(O)=C1C(=O)C[C@H](C(=O)O)OC1=O.
What is the InChIKey of (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid?
The InChIKey is NDAABIBRNUNGAB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20O6/c1-2-3-4-5-6-7-9(15)12-10(16)8-11(13(17)18)20-14(12)19/h11,15H,2-8H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid?
(2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylic acid is sourced from PubChem (CID 132607008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).