hexyl 2-oxo-1,3-dioxolane-4-carboxylate

C10H16O5 — CID 134599617

IUPAChexyl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCCCCCCOC(=O)C1COC(=O)O1
InChIInChI=1S/C10H16O5/c1-2-3-4-5-6-13-9(11)8-7-14-10(12)15-8/h8H,2-7H2,1H3
InChIKeySQSQODBMRQMCRY-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.65
Rot. Bonds6

About hexyl 2-oxo-1,3-dioxolane-4-carboxylate

hexyl 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 134599617) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is hexyl 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namehexyl 2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID134599617
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namehexyl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCCCCCCOC(=O)C1COC(=O)O1
InChIInChI=1S/C10H16O5/c1-2-3-4-5-6-13-9(11)8-7-14-10(12)15-8/h8H,2-7H2,1H3
InChIKeySQSQODBMRQMCRY-UHFFFAOYSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of hexyl 2-oxo-1,3-dioxolane-4-carboxylate (CID 134599617) is hexyl 2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for hexyl 2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for hexyl 2-oxo-1,3-dioxolane-4-carboxylate is CCCCCCOC(=O)C1COC(=O)O1.
What is the InChIKey of hexyl 2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is SQSQODBMRQMCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-3-4-5-6-13-9(11)8-7-14-10(12)15-8/h8H,2-7H2,1H3.
What are the key properties of hexyl 2-oxo-1,3-dioxolane-4-carboxylate?
hexyl 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134599617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).