ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate

C16H28O4 — CID 70468389

IUPACethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
SMILESCCCCCC1OCC2(C(C)C(=O)OCC)CCC1O2
InChIInChI=1S/C16H28O4/c1-4-6-7-8-13-14-9-10-16(20-14,11-19-13)12(3)15(17)18-5-2/h12-14H,4-11H2,1-3H3
InChIKeyXANARUZHQUKBPQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.08
Rot. Bonds7

About ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate

ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate (PubChem CID 70468389) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
PubChem CID70468389
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
SMILESCCCCCC1OCC2(C(C)C(=O)OCC)CCC1O2
InChIInChI=1S/C16H28O4/c1-4-6-7-8-13-14-9-10-16(20-14,11-19-13)12(3)15(17)18-5-2/h12-14H,4-11H2,1-3H3
InChIKeyXANARUZHQUKBPQ-UHFFFAOYSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.08
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-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
The IUPAC name of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate (CID 70468389) is ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
The canonical SMILES for ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate is CCCCCC1OCC2(C(C)C(=O)OCC)CCC1O2.
What is the InChIKey of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
The InChIKey is XANARUZHQUKBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-7-8-13-14-9-10-16(20-14,11-19-13)12(3)15(17)18-5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate?
ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate has a molecular weight of 284.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate is sourced from PubChem (CID 70468389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).