6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one

C15H26O4 — CID 102301597

IUPAC6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C15H26O4/c1-4-5-6-7-8-9-12(16)10-13-11-14(17)19-15(2,3)18-13/h11-12,16H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyMGJZUJHXVKFUIY-LBPRGKRZSA-N
MW270.37 g/mol
LogP3.29
Rot. Bonds8

About 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 102301597) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID102301597
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C15H26O4/c1-4-5-6-7-8-9-12(16)10-13-11-14(17)19-15(2,3)18-13/h11-12,16H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyMGJZUJHXVKFUIY-LBPRGKRZSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 102301597) is 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one is CCCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is MGJZUJHXVKFUIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-5-6-7-8-9-12(16)10-13-11-14(17)19-15(2,3)18-13/h11-12,16H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 270.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 102301597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).