2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one

C11H18O4 — CID 100918704

IUPAC2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
SMILESCCCCC(O)C(O)C1CC=CC(=O)O1
InChIInChI=1S/C11H18O4/c1-2-3-5-8(12)11(14)9-6-4-7-10(13)15-9/h4,7-9,11-12,14H,2-3,5-6H2,1H3
InChIKeyNNTBVWFIJFDEPF-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.77
Rot. Bonds5

About 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one

2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one (PubChem CID 100918704) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
PubChem CID100918704
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
SMILESCCCCC(O)C(O)C1CC=CC(=O)O1
InChIInChI=1S/C11H18O4/c1-2-3-5-8(12)11(14)9-6-4-7-10(13)15-9/h4,7-9,11-12,14H,2-3,5-6H2,1H3
InChIKeyNNTBVWFIJFDEPF-UHFFFAOYSA-N
XLogP0.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one (CID 100918704) is 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one is CCCCC(O)C(O)C1CC=CC(=O)O1.
What is the InChIKey of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
The InChIKey is NNTBVWFIJFDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-5-8(12)11(14)9-6-4-7-10(13)15-9/h4,7-9,11-12,14H,2-3,5-6H2,1H3.
What are the key properties of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one has a molecular weight of 214.26 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 100918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).