3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol

C16H23NO4 — CID 90294816

IUPAC3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol
SMILESCC1(c2ccc(CCC(O)COCC(O)CO)cc2)C=N1
InChIInChI=1S/C16H23NO4/c1-16(11-17-16)13-5-2-12(3-6-13)4-7-14(19)9-21-10-15(20)8-18/h2-3,5-6,11,14-15,18-20H,4,7-10H2,1H3
InChIKeyDMNQNSRFSSKUPG-UHFFFAOYSA-N
MW293.36 g/mol
LogP0.65
Rot. Bonds9

About 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol

3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol (PubChem CID 90294816) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol
PubChem CID90294816
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol
SMILESCC1(c2ccc(CCC(O)COCC(O)CO)cc2)C=N1
InChIInChI=1S/C16H23NO4/c1-16(11-17-16)13-5-2-12(3-6-13)4-7-14(19)9-21-10-15(20)8-18/h2-3,5-6,11,14-15,18-20H,4,7-10H2,1H3
InChIKeyDMNQNSRFSSKUPG-UHFFFAOYSA-N
XLogP0.65
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol?
The IUPAC name of 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol (CID 90294816) is 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol is CC1(c2ccc(CCC(O)COCC(O)CO)cc2)C=N1.
What is the InChIKey of 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol?
The InChIKey is DMNQNSRFSSKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(11-17-16)13-5-2-12(3-6-13)4-7-14(19)9-21-10-15(20)8-18/h2-3,5-6,11,14-15,18-20H,4,7-10H2,1H3.
What are the key properties of 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol?
3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol has a molecular weight of 293.36 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-[4-(2-methylazirin-2-yl)phenyl]butoxy]propane-1,2-diol is sourced from PubChem (CID 90294816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).