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

C18H30O4 — CID 139589858

IUPAC(6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione
SMILESCCCCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1
InChIInChI=1S/C18H30O4/c1-3-5-6-7-8-9-10-12-14-13-16(20)17(18(21)22-14)15(19)11-4-2/h14,19H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyFNODVCVNRVJIPB-CQSZACIVSA-N
MW310.43 g/mol
LogP4.62
Rot. Bonds10

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

(6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione (PubChem CID 139589858) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione.

Molecular Properties

Compound Name(6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione
PubChem CID139589858
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione
SMILESCCCCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1
InChIInChI=1S/C18H30O4/c1-3-5-6-7-8-9-10-12-14-13-16(20)17(18(21)22-14)15(19)11-4-2/h14,19H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyFNODVCVNRVJIPB-CQSZACIVSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.62
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)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione?
The IUPAC name of (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione (CID 139589858) is (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione.
What is the SMILES notation for (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione?
The canonical SMILES for (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione is CCCCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1.
What is the InChIKey of (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione?
The InChIKey is FNODVCVNRVJIPB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-5-6-7-8-9-10-12-14-13-16(20)17(18(21)22-14)15(19)11-4-2/h14,19H,3-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione?
(6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione has a molecular weight of 310.43 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione is sourced from PubChem (CID 139589858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).