bis(3,5,5-trimethylhexyl) carbonate

C19H38O3 — CID 57070312

IUPACbis(3,5,5-trimethylhexyl) carbonate
SMILESCC(CCOC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C19H38O3/c1-15(13-18(3,4)5)9-11-21-17(20)22-12-10-16(2)14-19(6,7)8/h15-16H,9-14H2,1-8H3
InChIKeyGDQHNIJKNWSNGI-UHFFFAOYSA-N
MW314.51 g/mol
LogP6.06
Rot. Bonds8

About bis(3,5,5-trimethylhexyl) carbonate

bis(3,5,5-trimethylhexyl) carbonate (PubChem CID 57070312) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is bis(3,5,5-trimethylhexyl) carbonate.

Molecular Properties

Compound Namebis(3,5,5-trimethylhexyl) carbonate
PubChem CID57070312
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Namebis(3,5,5-trimethylhexyl) carbonate
SMILESCC(CCOC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C19H38O3/c1-15(13-18(3,4)5)9-11-21-17(20)22-12-10-16(2)14-19(6,7)8/h15-16H,9-14H2,1-8H3
InChIKeyGDQHNIJKNWSNGI-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bis(3,5,5-trimethylhexyl) carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3,5,5-trimethylhexyl) carbonate?
The IUPAC name of bis(3,5,5-trimethylhexyl) carbonate (CID 57070312) is bis(3,5,5-trimethylhexyl) carbonate.
What is the SMILES notation for bis(3,5,5-trimethylhexyl) carbonate?
The canonical SMILES for bis(3,5,5-trimethylhexyl) carbonate is CC(CCOC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(3,5,5-trimethylhexyl) carbonate?
The InChIKey is GDQHNIJKNWSNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-15(13-18(3,4)5)9-11-21-17(20)22-12-10-16(2)14-19(6,7)8/h15-16H,9-14H2,1-8H3.
What are the key properties of bis(3,5,5-trimethylhexyl) carbonate?
bis(3,5,5-trimethylhexyl) carbonate has a molecular weight of 314.51 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5,5-trimethylhexyl) carbonate is sourced from PubChem (CID 57070312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).