4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

C15H29NO4 — CID 21021619

IUPAC4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3
InChIKeyUPZUHYMBTUUPML-UHFFFAOYSA-N
MW287.40 g/mol
LogP0.32
Rot. Bonds9

About 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol (PubChem CID 21021619) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
PubChem CID21021619
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3
InChIKeyUPZUHYMBTUUPML-UHFFFAOYSA-N
XLogP0.32
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol (CID 21021619) is 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol is CCCCCCCCNC1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
The InChIKey is UPZUHYMBTUUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3.
What are the key properties of 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol has a molecular weight of 287.40 g/mol, XLogP of 0.32, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 21021619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).