3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile

C16H25NO2 — CID 71188656

IUPAC3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile
SMILESCCCCCC(C)(O)C(C#N)C1C=CC(OC)=CC1
InChIInChI=1S/C16H25NO2/c1-4-5-6-11-16(2,18)15(12-17)13-7-9-14(19-3)10-8-13/h7,9-10,13,15,18H,4-6,8,11H2,1-3H3
InChIKeyFQLXGSOBYBPBNL-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.56
Rot. Bonds7

About 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile

3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile (PubChem CID 71188656) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile
PubChem CID71188656
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile
SMILESCCCCCC(C)(O)C(C#N)C1C=CC(OC)=CC1
InChIInChI=1S/C16H25NO2/c1-4-5-6-11-16(2,18)15(12-17)13-7-9-14(19-3)10-8-13/h7,9-10,13,15,18H,4-6,8,11H2,1-3H3
InChIKeyFQLXGSOBYBPBNL-UHFFFAOYSA-N
XLogP3.56
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile?
The IUPAC name of 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile (CID 71188656) is 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile.
What is the SMILES notation for 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile?
The canonical SMILES for 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile is CCCCCC(C)(O)C(C#N)C1C=CC(OC)=CC1.
What is the InChIKey of 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile?
The InChIKey is FQLXGSOBYBPBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-6-11-16(2,18)15(12-17)13-7-9-14(19-3)10-8-13/h7,9-10,13,15,18H,4-6,8,11H2,1-3H3.
What are the key properties of 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile?
3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile has a molecular weight of 263.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methoxycyclohexa-2,4-dien-1-yl)-3-methyloctanenitrile is sourced from PubChem (CID 71188656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).