2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol

C11H23NO3 — CID 90730948

IUPAC2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol
SMILESCC(C)CC=CCNC(CO)(CO)CO
InChIInChI=1S/C11H23NO3/c1-10(2)5-3-4-6-12-11(7-13,8-14)9-15/h3-4,10,12-15H,5-9H2,1-2H3
InChIKeyZMZNWCDMEPZVBV-UHFFFAOYSA-N
MW217.31 g/mol
LogP-0.11
Rot. Bonds8

About 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol

2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol (PubChem CID 90730948) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol
PubChem CID90730948
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol
SMILESCC(C)CC=CCNC(CO)(CO)CO
InChIInChI=1S/C11H23NO3/c1-10(2)5-3-4-6-12-11(7-13,8-14)9-15/h3-4,10,12-15H,5-9H2,1-2H3
InChIKeyZMZNWCDMEPZVBV-UHFFFAOYSA-N
XLogP-0.11
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol (CID 90730948) is 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol is CC(C)CC=CCNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol?
The InChIKey is ZMZNWCDMEPZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-10(2)5-3-4-6-12-11(7-13,8-14)9-15/h3-4,10,12-15H,5-9H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol?
2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol has a molecular weight of 217.31 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol is sourced from PubChem (CID 90730948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).