3,3-dihexadecoxypropanoic acid

C35H70O4 — CID 88656990

IUPAC3,3-dihexadecoxypropanoic acid
SMILESCCCCCCCCCCCCCCCCOC(CC(=O)O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35(33-34(36)37)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-33H2,1-2H3,(H,36,37)
InChIKeyHUGLVHRIZXUZFE-UHFFFAOYSA-N
MW554.94 g/mol
LogP11.78
Rot. Bonds34

About 3,3-dihexadecoxypropanoic acid

3,3-dihexadecoxypropanoic acid (PubChem CID 88656990) has the molecular formula C35H70O4 and a molecular weight of 554.94 g/mol. Its IUPAC name is 3,3-dihexadecoxypropanoic acid.

Molecular Properties

Compound Name3,3-dihexadecoxypropanoic acid
PubChem CID88656990
Molecular FormulaC35H70O4
Molecular Weight554.94 g/mol
Exact Mass554.53
IUPAC Name3,3-dihexadecoxypropanoic acid
SMILESCCCCCCCCCCCCCCCCOC(CC(=O)O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35(33-34(36)37)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-33H2,1-2H3,(H,36,37)
InChIKeyHUGLVHRIZXUZFE-UHFFFAOYSA-N
XLogP11.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihexadecoxypropanoic acid?
The IUPAC name of 3,3-dihexadecoxypropanoic acid (CID 88656990) is 3,3-dihexadecoxypropanoic acid.
What is the SMILES notation for 3,3-dihexadecoxypropanoic acid?
The canonical SMILES for 3,3-dihexadecoxypropanoic acid is CCCCCCCCCCCCCCCCOC(CC(=O)O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,3-dihexadecoxypropanoic acid?
The InChIKey is HUGLVHRIZXUZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35(33-34(36)37)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-33H2,1-2H3,(H,36,37).
What are the key properties of 3,3-dihexadecoxypropanoic acid?
3,3-dihexadecoxypropanoic acid has a molecular weight of 554.94 g/mol, XLogP of 11.78, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihexadecoxypropanoic acid is sourced from PubChem (CID 88656990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).