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

C17H33NO4 — CID 21021733

IUPAC6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-18-14-11-13(12-19)15(20)17(22)16(14)21/h11,14-22H,2-10,12H2,1H3
InChIKeyUFJZWRZEDMODHM-UHFFFAOYSA-N
MW315.45 g/mol
LogP1.10
Rot. Bonds11

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

6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 21021733) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID21021733
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-18-14-11-13(12-19)15(20)17(22)16(14)21/h11,14-22H,2-10,12H2,1H3
InChIKeyUFJZWRZEDMODHM-UHFFFAOYSA-N
XLogP1.10
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 51.10
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 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 21021733) is 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is UFJZWRZEDMODHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-18-14-11-13(12-19)15(20)17(22)16(14)21/h11,14-22H,2-10,12H2,1H3.
What are the key properties of 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 315.45 g/mol, XLogP of 1.10, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(decylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 21021733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).