ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride

C18H40ClNO — CID 169239336

IUPACethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride
SMILESC=C.CC.CC/C=C/C(C)(O)NC.CC1CCCCC1.Cl
InChIInChI=1S/C7H15NO.C7H14.C2H6.C2H4.ClH/c1-4-5-6-7(2,9)8-3;1-7-5-3-2-4-6-7;2*1-2;/h5-6,8-9H,4H2,1-3H3;7H,2-6H2,1H3;1-2H3;1-2H2;1H/b6-5+;;;;
InChIKeyXUWZLHOFYZHEBW-WPYDVODASA-N
MW321.98 g/mol
LogP5.72
Rot. Bonds3

About ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride

ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride (PubChem CID 169239336) has the molecular formula C18H40ClNO and a molecular weight of 321.98 g/mol. Its IUPAC name is ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride.

Molecular Properties

Compound Nameethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride
PubChem CID169239336
Molecular FormulaC18H40ClNO
Molecular Weight321.98 g/mol
Exact Mass321.28
IUPAC Nameethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride
SMILESC=C.CC.CC/C=C/C(C)(O)NC.CC1CCCCC1.Cl
InChIInChI=1S/C7H15NO.C7H14.C2H6.C2H4.ClH/c1-4-5-6-7(2,9)8-3;1-7-5-3-2-4-6-7;2*1-2;/h5-6,8-9H,4H2,1-3H3;7H,2-6H2,1H3;1-2H3;1-2H2;1H/b6-5+;;;;
InChIKeyXUWZLHOFYZHEBW-WPYDVODASA-N
XLogP5.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.98
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride?
The IUPAC name of ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride (CID 169239336) is ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride.
What is the SMILES notation for ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride?
The canonical SMILES for ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride is C=C.CC.CC/C=C/C(C)(O)NC.CC1CCCCC1.Cl.
What is the InChIKey of ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride?
The InChIKey is XUWZLHOFYZHEBW-WPYDVODASA-N. The full InChI is InChI=1S/C7H15NO.C7H14.C2H6.C2H4.ClH/c1-4-5-6-7(2,9)8-3;1-7-5-3-2-4-6-7;2*1-2;/h5-6,8-9H,4H2,1-3H3;7H,2-6H2,1H3;1-2H3;1-2H2;1H/b6-5+;;;;.
What are the key properties of ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride?
ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride has a molecular weight of 321.98 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(E)-2-(methylamino)hex-3-en-2-ol;methylcyclohexane;hydrochloride is sourced from PubChem (CID 169239336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).