6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol

C19H40O4 — CID 22737348

IUPAC6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol
SMILESCC(C)(CCO)CCCOCCCOCCCC(C)(C)CCO
InChIInChI=1S/C19H40O4/c1-18(2,10-12-20)8-5-14-22-16-7-17-23-15-6-9-19(3,4)11-13-21/h20-21H,5-17H2,1-4H3
InChIKeySQHZVZHSPNKTCL-UHFFFAOYSA-N
MW332.53 g/mol
LogP3.79
Rot. Bonds16

About 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol

6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol (PubChem CID 22737348) has the molecular formula C19H40O4 and a molecular weight of 332.53 g/mol. Its IUPAC name is 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol
PubChem CID22737348
Molecular FormulaC19H40O4
Molecular Weight332.53 g/mol
Exact Mass332.29
IUPAC Name6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol
SMILESCC(C)(CCO)CCCOCCCOCCCC(C)(C)CCO
InChIInChI=1S/C19H40O4/c1-18(2,10-12-20)8-5-14-22-16-7-17-23-15-6-9-19(3,4)11-13-21/h20-21H,5-17H2,1-4H3
InChIKeySQHZVZHSPNKTCL-UHFFFAOYSA-N
XLogP3.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol?
The IUPAC name of 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol (CID 22737348) is 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol.
What is the SMILES notation for 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol?
The canonical SMILES for 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol is CC(C)(CCO)CCCOCCCOCCCC(C)(C)CCO.
What is the InChIKey of 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol?
The InChIKey is SQHZVZHSPNKTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4/c1-18(2,10-12-20)8-5-14-22-16-7-17-23-15-6-9-19(3,4)11-13-21/h20-21H,5-17H2,1-4H3.
What are the key properties of 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol?
6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol has a molecular weight of 332.53 g/mol, XLogP of 3.79, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol is sourced from PubChem (CID 22737348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).