hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

C13H24O4 — CID 18716578

IUPAChexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCOC(=O)C1OC(C)(C)OC1C
InChIInChI=1S/C13H24O4/c1-5-6-7-8-9-15-12(14)11-10(2)16-13(3,4)17-11/h10-11H,5-9H2,1-4H3
InChIKeyHIIXSTJAJHKPBH-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.65
Rot. Bonds6

About hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 18716578) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namehexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID18716578
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namehexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCOC(=O)C1OC(C)(C)OC1C
InChIInChI=1S/C13H24O4/c1-5-6-7-8-9-15-12(14)11-10(2)16-13(3,4)17-11/h10-11H,5-9H2,1-4H3
InChIKeyHIIXSTJAJHKPBH-UHFFFAOYSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
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 hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (CID 18716578) is hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is CCCCCCOC(=O)C1OC(C)(C)OC1C.
What is the InChIKey of hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is HIIXSTJAJHKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-6-7-8-9-15-12(14)11-10(2)16-13(3,4)17-11/h10-11H,5-9H2,1-4H3.
What are the key properties of hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 18716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).