1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol

C13H27NO2 — CID 114854804

IUPAC1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
SMILESCCC(C)(C(O)CCCOC)N1CCCC1
InChIInChI=1S/C13H27NO2/c1-4-13(2,14-9-5-6-10-14)12(15)8-7-11-16-3/h12,15H,4-11H2,1-3H3
InChIKeyKSDAOUMQCZHIGT-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.04
Rot. Bonds7

About 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol

1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol (PubChem CID 114854804) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol.

Molecular Properties

Compound Name1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
PubChem CID114854804
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol
SMILESCCC(C)(C(O)CCCOC)N1CCCC1
InChIInChI=1S/C13H27NO2/c1-4-13(2,14-9-5-6-10-14)12(15)8-7-11-16-3/h12,15H,4-11H2,1-3H3
InChIKeyKSDAOUMQCZHIGT-UHFFFAOYSA-N
XLogP2.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.04
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 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
The IUPAC name of 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol (CID 114854804) is 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol.
What is the SMILES notation for 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
The canonical SMILES for 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol is CCC(C)(C(O)CCCOC)N1CCCC1.
What is the InChIKey of 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
The InChIKey is KSDAOUMQCZHIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-13(2,14-9-5-6-10-14)12(15)8-7-11-16-3/h12,15H,4-11H2,1-3H3.
What are the key properties of 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol?
1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol has a molecular weight of 229.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methyl-5-pyrrolidin-1-ylheptan-4-ol is sourced from PubChem (CID 114854804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).