[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate

C19H29NO5 — CID 118620599

IUPAC[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate
SMILESCC(C)(CCCCO[N+](=O)[O-])c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIInChI=1S/C19H29NO5/c1-19(2,10-3-4-11-25-20(23)24)15-8-9-17(18(22)13-15)14-6-5-7-16(21)12-14/h8-9,13-14,16,21-22H,3-7,10-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyVUEMWUQHTOIBMO-GOEBONIOSA-N
MW351.44 g/mol
LogP4.07
Rot. Bonds8

About [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate

[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate (PubChem CID 118620599) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate.

Molecular Properties

Compound Name[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate
PubChem CID118620599
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate
SMILESCC(C)(CCCCO[N+](=O)[O-])c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIInChI=1S/C19H29NO5/c1-19(2,10-3-4-11-25-20(23)24)15-8-9-17(18(22)13-15)14-6-5-7-16(21)12-14/h8-9,13-14,16,21-22H,3-7,10-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyVUEMWUQHTOIBMO-GOEBONIOSA-N
XLogP4.07
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate?
The IUPAC name of [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate (CID 118620599) is [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate.
What is the SMILES notation for [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate?
The canonical SMILES for [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate is CC(C)(CCCCO[N+](=O)[O-])c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1.
What is the InChIKey of [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate?
The InChIKey is VUEMWUQHTOIBMO-GOEBONIOSA-N. The full InChI is InChI=1S/C19H29NO5/c1-19(2,10-3-4-11-25-20(23)24)15-8-9-17(18(22)13-15)14-6-5-7-16(21)12-14/h8-9,13-14,16,21-22H,3-7,10-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate?
[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate has a molecular weight of 351.44 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate is sourced from PubChem (CID 118620599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).