3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol

C13H27NO2 — CID 19928727

IUPAC3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol
SMILESCCCNC(CO)C(C)(O)CCC=C(C)C
InChIInChI=1S/C13H27NO2/c1-5-9-14-12(10-15)13(4,16)8-6-7-11(2)3/h7,12,14-16H,5-6,8-10H2,1-4H3
InChIKeyFNHJXTBQRYLFJT-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.84
Rot. Bonds8

About 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol

3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol (PubChem CID 19928727) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol.

Molecular Properties

Compound Name3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol
PubChem CID19928727
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol
SMILESCCCNC(CO)C(C)(O)CCC=C(C)C
InChIInChI=1S/C13H27NO2/c1-5-9-14-12(10-15)13(4,16)8-6-7-11(2)3/h7,12,14-16H,5-6,8-10H2,1-4H3
InChIKeyFNHJXTBQRYLFJT-UHFFFAOYSA-N
XLogP1.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3,7-dimethyl-6-octene-1,3-diol
CID 19928723
m-Hydroxypseudoephedrine
CID 129705379
3,7-Dimethyl-1-(methylamino)oct-6-ene-2,3-diol
CID 13933151
1-(Ethylamino)-3,7-dimethyloct-6-ene-2,3-diol
CID 13933153
3,7-Dimethyl-1-(propylamino)oct-6-ene-2,3-diol
CID 13933154
1-(Butylamino)-3,7-dimethyloct-6-ene-2,3-diol
CID 13933156
1-(3-Hydroxypropylamino)-3,7-dimethyloct-6-ene-2,3-diol
CID 17884878
3,7-Dimethyl-2-pyrrolidin-1-yloct-6-ene-1,3-diol
CID 19928726
2-(Dimethylamino)-3,7-dimethyloct-6-ene-1,3-diol
CID 19928730
3,7-Dimethyl-2-piperidin-1-yloct-6-ene-1,3-diol
CID 19928738
2-(Dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol
CID 19928740
2-(3-Hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol
CID 19928742

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol?
The IUPAC name of 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol (CID 19928727) is 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol.
What is the SMILES notation for 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol?
The canonical SMILES for 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol is CCCNC(CO)C(C)(O)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol?
The InChIKey is FNHJXTBQRYLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-9-14-12(10-15)13(4,16)8-6-7-11(2)3/h7,12,14-16H,5-6,8-10H2,1-4H3.
What are the key properties of 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol?
3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol has a molecular weight of 229.36 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-(propylamino)oct-6-ene-1,3-diol is sourced from PubChem (CID 19928727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).