6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one

C12H20O4 — CID 14962068

IUPAC6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CCCCCCO)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-10(9-11(14)16-12)7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3
InChIKeySKXLPVRTMNNJPX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.12
Rot. Bonds6

About 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 14962068) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID14962068
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CCCCCCO)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-10(9-11(14)16-12)7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3
InChIKeySKXLPVRTMNNJPX-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.12
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-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 14962068) is 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(CCCCCCO)O1.
What is the InChIKey of 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is SKXLPVRTMNNJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2)15-10(9-11(14)16-12)7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3.
What are the key properties of 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 228.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 14962068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).