2-(4-formylcyclohexyl)ethyl formate

C10H16O3 — CID 175526919

IUPAC2-(4-formylcyclohexyl)ethyl formate
SMILESO=COCCC1CCC(C=O)CC1
InChIInChI=1S/C10H16O3/c11-7-10-3-1-9(2-4-10)5-6-13-8-12/h7-10H,1-6H2
InChIKeyYSYXRMPWDAAJSJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds5

About 2-(4-formylcyclohexyl)ethyl formate

2-(4-formylcyclohexyl)ethyl formate (PubChem CID 175526919) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-(4-formylcyclohexyl)ethyl formate.

Molecular Properties

Compound Name2-(4-formylcyclohexyl)ethyl formate
PubChem CID175526919
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-(4-formylcyclohexyl)ethyl formate
SMILESO=COCCC1CCC(C=O)CC1
InChIInChI=1S/C10H16O3/c11-7-10-3-1-9(2-4-10)5-6-13-8-12/h7-10H,1-6H2
InChIKeyYSYXRMPWDAAJSJ-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-formylcyclohexyl)ethyl formate?
The IUPAC name of 2-(4-formylcyclohexyl)ethyl formate (CID 175526919) is 2-(4-formylcyclohexyl)ethyl formate.
What is the SMILES notation for 2-(4-formylcyclohexyl)ethyl formate?
The canonical SMILES for 2-(4-formylcyclohexyl)ethyl formate is O=COCCC1CCC(C=O)CC1.
What is the InChIKey of 2-(4-formylcyclohexyl)ethyl formate?
The InChIKey is YSYXRMPWDAAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c11-7-10-3-1-9(2-4-10)5-6-13-8-12/h7-10H,1-6H2.
What are the key properties of 2-(4-formylcyclohexyl)ethyl formate?
2-(4-formylcyclohexyl)ethyl formate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylcyclohexyl)ethyl formate is sourced from PubChem (CID 175526919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).