4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one

C21H40O5 — CID 70302295

IUPAC4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one
SMILESCCCCCC(CC(C)O)OC(CCCCC)CC(C)O.O=C1C=CO1
InChIInChI=1S/C18H38O3.C3H2O2/c1-5-7-9-11-17(13-15(3)19)21-18(14-16(4)20)12-10-8-6-2;4-3-1-2-5-3/h15-20H,5-14H2,1-4H3;1-2H
InChIKeyWDHUQIRMWNXTQM-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.50
Rot. Bonds14

About 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one

4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one (PubChem CID 70302295) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one.

Molecular Properties

Compound Name4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one
PubChem CID70302295
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one
SMILESCCCCCC(CC(C)O)OC(CCCCC)CC(C)O.O=C1C=CO1
InChIInChI=1S/C18H38O3.C3H2O2/c1-5-7-9-11-17(13-15(3)19)21-18(14-16(4)20)12-10-8-6-2;4-3-1-2-5-3/h15-20H,5-14H2,1-4H3;1-2H
InChIKeyWDHUQIRMWNXTQM-UHFFFAOYSA-N
XLogP4.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one?
The IUPAC name of 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one (CID 70302295) is 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one.
What is the SMILES notation for 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one?
The canonical SMILES for 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one is CCCCCC(CC(C)O)OC(CCCCC)CC(C)O.O=C1C=CO1.
What is the InChIKey of 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one?
The InChIKey is WDHUQIRMWNXTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3.C3H2O2/c1-5-7-9-11-17(13-15(3)19)21-18(14-16(4)20)12-10-8-6-2;4-3-1-2-5-3/h15-20H,5-14H2,1-4H3;1-2H.
What are the key properties of 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one?
4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one has a molecular weight of 372.55 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxynonan-4-yloxy)nonan-2-ol;oxet-2-one is sourced from PubChem (CID 70302295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).