3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate

C13H22O4 — CID 71113258

IUPAC3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate
SMILESO=C(OCCCC1OCCO1)C1CCCCC1
InChIInChI=1S/C13H22O4/c14-13(11-5-2-1-3-6-11)17-8-4-7-12-15-9-10-16-12/h11-12H,1-10H2
InChIKeyRJINWYUNSZSRRT-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.26
Rot. Bonds5

About 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate

3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate (PubChem CID 71113258) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate
PubChem CID71113258
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate
SMILESO=C(OCCCC1OCCO1)C1CCCCC1
InChIInChI=1S/C13H22O4/c14-13(11-5-2-1-3-6-11)17-8-4-7-12-15-9-10-16-12/h11-12H,1-10H2
InChIKeyRJINWYUNSZSRRT-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate 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 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate?
The IUPAC name of 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate (CID 71113258) is 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate is O=C(OCCCC1OCCO1)C1CCCCC1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate?
The InChIKey is RJINWYUNSZSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c14-13(11-5-2-1-3-6-11)17-8-4-7-12-15-9-10-16-12/h11-12H,1-10H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate?
3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)propyl cyclohexanecarboxylate is sourced from PubChem (CID 71113258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).