[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate

C23H44O4 — CID 58240623

IUPAC[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H44O4/c1-17(13-21(3,4)5)11-19(24)26-15-23(9,10)16-27-20(25)12-18(2)14-22(6,7)8/h17-18H,11-16H2,1-10H3
InChIKeyXXBXDAPNXSZAMH-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.02
Rot. Bonds10

About [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate

[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate (PubChem CID 58240623) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
PubChem CID58240623
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H44O4/c1-17(13-21(3,4)5)11-19(24)26-15-23(9,10)16-27-20(25)12-18(2)14-22(6,7)8/h17-18H,11-16H2,1-10H3
InChIKeyXXBXDAPNXSZAMH-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate?
The IUPAC name of [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate (CID 58240623) is [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate is CC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate?
The InChIKey is XXBXDAPNXSZAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-17(13-21(3,4)5)11-19(24)26-15-23(9,10)16-27-20(25)12-18(2)14-22(6,7)8/h17-18H,11-16H2,1-10H3.
What are the key properties of [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate?
[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate has a molecular weight of 384.60 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 58240623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).