1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol

C12H25NO3 — CID 106990486

IUPAC1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol
SMILESC=CCC(C)NCC(O)COC(C)COC
InChIInChI=1S/C12H25NO3/c1-5-6-10(2)13-7-12(14)9-16-11(3)8-15-4/h5,10-14H,1,6-9H2,2-4H3
InChIKeyQDTHXNYEBXTTDY-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.95
Rot. Bonds10

About 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol

1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol (PubChem CID 106990486) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol
PubChem CID106990486
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol
SMILESC=CCC(C)NCC(O)COC(C)COC
InChIInChI=1S/C12H25NO3/c1-5-6-10(2)13-7-12(14)9-16-11(3)8-15-4/h5,10-14H,1,6-9H2,2-4H3
InChIKeyQDTHXNYEBXTTDY-UHFFFAOYSA-N
XLogP0.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
The IUPAC name of 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol (CID 106990486) is 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol is C=CCC(C)NCC(O)COC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
The InChIKey is QDTHXNYEBXTTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-6-10(2)13-7-12(14)9-16-11(3)8-15-4/h5,10-14H,1,6-9H2,2-4H3.
What are the key properties of 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol is sourced from PubChem (CID 106990486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).