5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile

C19H37NO5 — CID 90845754

IUPAC5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile
SMILESCOCCCC(C#N)(C(C)COC)C(CCO)C(C)C(O)CCCO
InChIInChI=1S/C19H37NO5/c1-15(13-25-4)19(14-20,9-6-12-24-3)17(8-11-22)16(2)18(23)7-5-10-21/h15-18,21-23H,5-13H2,1-4H3
InChIKeyRLZIIPXNGFSTGO-UHFFFAOYSA-N
MW359.51 g/mol
LogP1.97
Rot. Bonds15

About 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile

5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile (PubChem CID 90845754) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile.

Molecular Properties

Compound Name5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile
PubChem CID90845754
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Name5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile
SMILESCOCCCC(C#N)(C(C)COC)C(CCO)C(C)C(O)CCCO
InChIInChI=1S/C19H37NO5/c1-15(13-25-4)19(14-20,9-6-12-24-3)17(8-11-22)16(2)18(23)7-5-10-21/h15-18,21-23H,5-13H2,1-4H3
InChIKeyRLZIIPXNGFSTGO-UHFFFAOYSA-N
XLogP1.97
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile?
The IUPAC name of 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile (CID 90845754) is 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile.
What is the SMILES notation for 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile?
The canonical SMILES for 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile is COCCCC(C#N)(C(C)COC)C(CCO)C(C)C(O)CCCO.
What is the InChIKey of 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile?
The InChIKey is RLZIIPXNGFSTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO5/c1-15(13-25-4)19(14-20,9-6-12-24-3)17(8-11-22)16(2)18(23)7-5-10-21/h15-18,21-23H,5-13H2,1-4H3.
What are the key properties of 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile?
5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile has a molecular weight of 359.51 g/mol, XLogP of 1.97, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile is sourced from PubChem (CID 90845754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).