[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate

C18H32O5 — CID 163694800

IUPAC[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate
SMILESCCCCCC1(CC[C@@H]2CC(OCC)C[C@@H]2OC=O)OCCO1
InChIInChI=1S/C18H32O5/c1-3-5-6-8-18(22-10-11-23-18)9-7-15-12-16(20-4-2)13-17(15)21-14-19/h14-17H,3-13H2,1-2H3/t15-,16?,17+/m1/s1
InChIKeyJWAXNCUCYQQLOY-SKQWJGTPSA-N
MW328.45 g/mol
LogP3.45
Rot. Bonds11

About [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate

[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate (PubChem CID 163694800) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate.

Molecular Properties

Compound Name[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate
PubChem CID163694800
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate
SMILESCCCCCC1(CC[C@@H]2CC(OCC)C[C@@H]2OC=O)OCCO1
InChIInChI=1S/C18H32O5/c1-3-5-6-8-18(22-10-11-23-18)9-7-15-12-16(20-4-2)13-17(15)21-14-19/h14-17H,3-13H2,1-2H3/t15-,16?,17+/m1/s1
InChIKeyJWAXNCUCYQQLOY-SKQWJGTPSA-N
XLogP3.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate?
The IUPAC name of [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate (CID 163694800) is [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate.
What is the SMILES notation for [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate?
The canonical SMILES for [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate is CCCCCC1(CC[C@@H]2CC(OCC)C[C@@H]2OC=O)OCCO1.
What is the InChIKey of [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate?
The InChIKey is JWAXNCUCYQQLOY-SKQWJGTPSA-N. The full InChI is InChI=1S/C18H32O5/c1-3-5-6-8-18(22-10-11-23-18)9-7-15-12-16(20-4-2)13-17(15)21-14-19/h14-17H,3-13H2,1-2H3/t15-,16?,17+/m1/s1.
What are the key properties of [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate?
[(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate has a molecular weight of 328.45 g/mol, XLogP of 3.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-4-ethoxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl] formate is sourced from PubChem (CID 163694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).