3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol

C13H23NO3 — CID 70846926

IUPAC3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol
SMILESCC1=CC(OCCCCCCN)=C(O)C(O)C1
InChIInChI=1S/C13H23NO3/c1-10-8-11(15)13(16)12(9-10)17-7-5-3-2-4-6-14/h9,11,15-16H,2-8,14H2,1H3
InChIKeyBVZLNPPPLPVOCH-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.00
Rot. Bonds7

About 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol

3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol (PubChem CID 70846926) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol
PubChem CID70846926
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol
SMILESCC1=CC(OCCCCCCN)=C(O)C(O)C1
InChIInChI=1S/C13H23NO3/c1-10-8-11(15)13(16)12(9-10)17-7-5-3-2-4-6-14/h9,11,15-16H,2-8,14H2,1H3
InChIKeyBVZLNPPPLPVOCH-UHFFFAOYSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
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-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol?
The IUPAC name of 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol (CID 70846926) is 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol is CC1=CC(OCCCCCCN)=C(O)C(O)C1.
What is the InChIKey of 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol?
The InChIKey is BVZLNPPPLPVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10-8-11(15)13(16)12(9-10)17-7-5-3-2-4-6-14/h9,11,15-16H,2-8,14H2,1H3.
What are the key properties of 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol?
3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol has a molecular weight of 241.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexoxy)-5-methylcyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 70846926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).