ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate

C14H26O4 — CID 59537277

IUPACethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate
SMILESCCCCCCCC1(CC(=O)OCC)OCCO1
InChIInChI=1S/C14H26O4/c1-3-5-6-7-8-9-14(17-10-11-18-14)12-13(15)16-4-2/h3-12H2,1-2H3
InChIKeyYLRFSKWORGOIFZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate

ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate (PubChem CID 59537277) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate
PubChem CID59537277
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate
SMILESCCCCCCCC1(CC(=O)OCC)OCCO1
InChIInChI=1S/C14H26O4/c1-3-5-6-7-8-9-14(17-10-11-18-14)12-13(15)16-4-2/h3-12H2,1-2H3
InChIKeyYLRFSKWORGOIFZ-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.04
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 ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate (CID 59537277) is ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate is CCCCCCCC1(CC(=O)OCC)OCCO1.
What is the InChIKey of ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate?
The InChIKey is YLRFSKWORGOIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-6-7-8-9-14(17-10-11-18-14)12-13(15)16-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate?
ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate has a molecular weight of 258.36 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 59537277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).