3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol

C31H56O4 — CID 67744686

IUPAC3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
SMILESCCCCCCCCCCOCC(CO)OCCOc1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C31H56O4/c1-3-5-7-9-11-13-15-17-19-29-20-22-30(23-21-29)34-25-26-35-31(27-32)28-33-24-18-16-14-12-10-8-6-4-2/h20-23,31-32H,3-19,24-28H2,1-2H3
InChIKeyVYWDCJHTVLPWOI-UHFFFAOYSA-N
MW492.79 g/mol
LogP8.28
Rot. Bonds26

About 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol

3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol (PubChem CID 67744686) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol.

Molecular Properties

Compound Name3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
PubChem CID67744686
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
SMILESCCCCCCCCCCOCC(CO)OCCOc1ccc(CCCCCCCCCC)cc1
InChIInChI=1S/C31H56O4/c1-3-5-7-9-11-13-15-17-19-29-20-22-30(23-21-29)34-25-26-35-31(27-32)28-33-24-18-16-14-12-10-8-6-4-2/h20-23,31-32H,3-19,24-28H2,1-2H3
InChIKeyVYWDCJHTVLPWOI-UHFFFAOYSA-N
XLogP8.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol 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

1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexoxy-4-pentylbenzene
CID 54277450
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
2-amino-5-(4-hexoxyphenyl)pentan-1-ol;hydrochloride
CID 22618781
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol?
The IUPAC name of 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol (CID 67744686) is 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol.
What is the SMILES notation for 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol?
The canonical SMILES for 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol is CCCCCCCCCCOCC(CO)OCCOc1ccc(CCCCCCCCCC)cc1.
What is the InChIKey of 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol?
The InChIKey is VYWDCJHTVLPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O4/c1-3-5-7-9-11-13-15-17-19-29-20-22-30(23-21-29)34-25-26-35-31(27-32)28-33-24-18-16-14-12-10-8-6-4-2/h20-23,31-32H,3-19,24-28H2,1-2H3.
What are the key properties of 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol?
3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol has a molecular weight of 492.79 g/mol, XLogP of 8.28, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol is sourced from PubChem (CID 67744686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).