2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol

C13H27NO3 — CID 19928742

IUPAC2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol
SMILESCC(C)=CCCC(C)(O)C(CO)NCCCO
InChIInChI=1S/C13H27NO3/c1-11(2)6-4-7-13(3,17)12(10-16)14-8-5-9-15/h6,12,14-17H,4-5,7-10H2,1-3H3
InChIKeyGTUGJPJPTCDYTQ-UHFFFAOYSA-N
MW245.36 g/mol
LogP0.82
Rot. Bonds9

About 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol

2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol (PubChem CID 19928742) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol
PubChem CID19928742
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol
SMILESCC(C)=CCCC(C)(O)C(CO)NCCCO
InChIInChI=1S/C13H27NO3/c1-11(2)6-4-7-13(3,17)12(10-16)14-8-5-9-15/h6,12,14-17H,4-5,7-10H2,1-3H3
InChIKeyGTUGJPJPTCDYTQ-UHFFFAOYSA-N
XLogP0.82
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 19928723
CID 19928723
CID 13933151
CID 13933151
CID 13933153
CID 13933153
CID 13933154
CID 13933154
CID 13933156
CID 13933156
CID 17884878
CID 17884878
CID 19928726
CID 19928726
CID 19928727
CID 19928727
CID 19928730
CID 19928730
CID 19928738
CID 19928738
CID 19928740
CID 19928740
CID 24840714
CID 24840714

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol?
The IUPAC name of 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol (CID 19928742) is 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol.
What is the SMILES notation for 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol?
The canonical SMILES for 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol is CC(C)=CCCC(C)(O)C(CO)NCCCO.
What is the InChIKey of 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol?
The InChIKey is GTUGJPJPTCDYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-11(2)6-4-7-13(3,17)12(10-16)14-8-5-9-15/h6,12,14-17H,4-5,7-10H2,1-3H3.
What are the key properties of 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol?
2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol has a molecular weight of 245.36 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-3,7-dimethyloct-6-ene-1,3-diol is sourced from PubChem (CID 19928742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).