3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol

C18H31NO3 — CID 593045

IUPAC3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol
SMILESCCCCCCCCCCCc1noc2c1C(O)CC(O)C2
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-16(21)12-14(20)13-17(18)22-19-15/h14,16,20-21H,2-13H2,1H3
InChIKeyCRLZTIDDLVPMFC-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.09
Rot. Bonds10

About 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol

3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol (PubChem CID 593045) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol.

Molecular Properties

Compound Name3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol
PubChem CID593045
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol
SMILESCCCCCCCCCCCc1noc2c1C(O)CC(O)C2
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-16(21)12-14(20)13-17(18)22-19-15/h14,16,20-21H,2-13H2,1H3
InChIKeyCRLZTIDDLVPMFC-UHFFFAOYSA-N
XLogP4.09
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
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 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol?
The IUPAC name of 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol (CID 593045) is 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol.
What is the SMILES notation for 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol?
The canonical SMILES for 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol is CCCCCCCCCCCc1noc2c1C(O)CC(O)C2.
What is the InChIKey of 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol?
The InChIKey is CRLZTIDDLVPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-16(21)12-14(20)13-17(18)22-19-15/h14,16,20-21H,2-13H2,1H3.
What are the key properties of 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol?
3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol has a molecular weight of 309.45 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecyl-4,5,6,7-tetrahydro-1,2-benzoxazole-4,6-diol is sourced from PubChem (CID 593045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).