3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol

C13H25NO2 — CID 106100947

IUPAC3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol
SMILESC=CCCCCCNCC1(O)CCOC1C
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-9-14-11-13(15)8-10-16-12(13)2/h3,12,14-15H,1,4-11H2,2H3
InChIKeyKAVMTNVNOGICEO-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.86
Rot. Bonds8

About 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol

3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol (PubChem CID 106100947) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol
PubChem CID106100947
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol
SMILESC=CCCCCCNCC1(O)CCOC1C
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-9-14-11-13(15)8-10-16-12(13)2/h3,12,14-15H,1,4-11H2,2H3
InChIKeyKAVMTNVNOGICEO-UHFFFAOYSA-N
XLogP1.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol (CID 106100947) is 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol is C=CCCCCCNCC1(O)CCOC1C.
What is the InChIKey of 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol?
The InChIKey is KAVMTNVNOGICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-9-14-11-13(15)8-10-16-12(13)2/h3,12,14-15H,1,4-11H2,2H3.
What are the key properties of 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol?
3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol has a molecular weight of 227.35 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hept-6-enylamino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106100947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).