(6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione

C16H26O4 — CID 139589857

IUPAC(6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione
SMILESCCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1
InChIInChI=1S/C16H26O4/c1-3-5-6-7-8-10-12-11-14(18)15(16(19)20-12)13(17)9-4-2/h12,17H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyNMUUGTHQUOHBBV-GFCCVEGCSA-N
MW282.38 g/mol
LogP3.84
Rot. Bonds8

About (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione

(6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione (PubChem CID 139589857) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione.

Molecular Properties

Compound Name(6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione
PubChem CID139589857
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione
SMILESCCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1
InChIInChI=1S/C16H26O4/c1-3-5-6-7-8-10-12-11-14(18)15(16(19)20-12)13(17)9-4-2/h12,17H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyNMUUGTHQUOHBBV-GFCCVEGCSA-N
XLogP3.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione?
The IUPAC name of (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione (CID 139589857) is (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione.
What is the SMILES notation for (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione?
The canonical SMILES for (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione is CCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1.
What is the InChIKey of (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione?
The InChIKey is NMUUGTHQUOHBBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-6-7-8-10-12-11-14(18)15(16(19)20-12)13(17)9-4-2/h12,17H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione?
(6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione has a molecular weight of 282.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-heptyl-3-(1-hydroxybutylidene)oxane-2,4-dione is sourced from PubChem (CID 139589857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).