1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol

C16H33NO2 — CID 3067039

IUPAC1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)=CCCC(C)CCOCC(O)CNC(C)C
InChIInChI=1S/C16H33NO2/c1-13(2)7-6-8-15(5)9-10-19-12-16(18)11-17-14(3)4/h7,14-18H,6,8-12H2,1-5H3
InChIKeyVUUODGMNTNTTIO-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.13
Rot. Bonds11

About 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol

1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 3067039) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID3067039
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)=CCCC(C)CCOCC(O)CNC(C)C
InChIInChI=1S/C16H33NO2/c1-13(2)7-6-8-15(5)9-10-19-12-16(18)11-17-14(3)4/h7,14-18H,6,8-12H2,1-5H3
InChIKeyVUUODGMNTNTTIO-UHFFFAOYSA-N
XLogP3.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.13
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 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol (CID 3067039) is 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)=CCCC(C)CCOCC(O)CNC(C)C.
What is the InChIKey of 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is VUUODGMNTNTTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-13(2)7-6-8-15(5)9-10-19-12-16(18)11-17-14(3)4/h7,14-18H,6,8-12H2,1-5H3.
What are the key properties of 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol?
1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 271.44 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 3067039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).