(3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane

C10H19NO — CID 89317963

IUPAC(3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane
SMILESC=CC[C@]1(C)CCCCN(O)C1
InChIInChI=1S/C10H19NO/c1-3-6-10(2)7-4-5-8-11(12)9-10/h3,12H,1,4-9H2,2H3/t10-/m1/s1
InChIKeyCOOJEJQZGCGFFS-SNVBAGLBSA-N
MW169.27 g/mol
LogP2.44
Rot. Bonds2

About (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane

(3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane (PubChem CID 89317963) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane.

Molecular Properties

Compound Name(3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane
PubChem CID89317963
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane
SMILESC=CC[C@]1(C)CCCCN(O)C1
InChIInChI=1S/C10H19NO/c1-3-6-10(2)7-4-5-8-11(12)9-10/h3,12H,1,4-9H2,2H3/t10-/m1/s1
InChIKeyCOOJEJQZGCGFFS-SNVBAGLBSA-N
XLogP2.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane?
The IUPAC name of (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane (CID 89317963) is (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane.
What is the SMILES notation for (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane?
The canonical SMILES for (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane is C=CC[C@]1(C)CCCCN(O)C1.
What is the InChIKey of (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane?
The InChIKey is COOJEJQZGCGFFS-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H19NO/c1-3-6-10(2)7-4-5-8-11(12)9-10/h3,12H,1,4-9H2,2H3/t10-/m1/s1.
What are the key properties of (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane?
(3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane has a molecular weight of 169.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroxy-3-methyl-3-prop-2-enylazepane is sourced from PubChem (CID 89317963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).