[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate

C21H31NO6 — CID 144692649

IUPAC[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c(C2CCCC(=O)C2)c(O)c1
InChIInChI=1S/C21H31NO6/c1-21(2,10-5-3-4-6-11-28-22(26)27)16-13-18(24)20(19(25)14-16)15-8-7-9-17(23)12-15/h13-15,24-25H,3-12H2,1-2H3
InChIKeyWNPFNXLHTFFWCZ-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.76
Rot. Bonds10

About [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate

[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate (PubChem CID 144692649) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate.

Molecular Properties

Compound Name[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
PubChem CID144692649
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c(C2CCCC(=O)C2)c(O)c1
InChIInChI=1S/C21H31NO6/c1-21(2,10-5-3-4-6-11-28-22(26)27)16-13-18(24)20(19(25)14-16)15-8-7-9-17(23)12-15/h13-15,24-25H,3-12H2,1-2H3
InChIKeyWNPFNXLHTFFWCZ-UHFFFAOYSA-N
XLogP4.76
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
The IUPAC name of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate (CID 144692649) is [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate.
What is the SMILES notation for [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
The canonical SMILES for [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate is CC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c(C2CCCC(=O)C2)c(O)c1.
What is the InChIKey of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
The InChIKey is WNPFNXLHTFFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-21(2,10-5-3-4-6-11-28-22(26)27)16-13-18(24)20(19(25)14-16)15-8-7-9-17(23)12-15/h13-15,24-25H,3-12H2,1-2H3.
What are the key properties of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate has a molecular weight of 393.48 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate is sourced from PubChem (CID 144692649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).