1-(1,3-dioxolan-2-yl)heptan-4-yl formate

C11H20O4 — CID 174945908

IUPAC1-(1,3-dioxolan-2-yl)heptan-4-yl formate
SMILESCCCC(CCCC1OCCO1)OC=O
InChIInChI=1S/C11H20O4/c1-2-4-10(15-9-12)5-3-6-11-13-7-8-14-11/h9-11H,2-8H2,1H3
InChIKeyNHBONINVCYEJRV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.87
Rot. Bonds8

About 1-(1,3-dioxolan-2-yl)heptan-4-yl formate

1-(1,3-dioxolan-2-yl)heptan-4-yl formate (PubChem CID 174945908) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)heptan-4-yl formate.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)heptan-4-yl formate
PubChem CID174945908
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-(1,3-dioxolan-2-yl)heptan-4-yl formate
SMILESCCCC(CCCC1OCCO1)OC=O
InChIInChI=1S/C11H20O4/c1-2-4-10(15-9-12)5-3-6-11-13-7-8-14-11/h9-11H,2-8H2,1H3
InChIKeyNHBONINVCYEJRV-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-dioxolan-2-yl)heptan-4-yl formate 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 1-(1,3-dioxolan-2-yl)heptan-4-yl formate?
The IUPAC name of 1-(1,3-dioxolan-2-yl)heptan-4-yl formate (CID 174945908) is 1-(1,3-dioxolan-2-yl)heptan-4-yl formate.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)heptan-4-yl formate?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)heptan-4-yl formate is CCCC(CCCC1OCCO1)OC=O.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)heptan-4-yl formate?
The InChIKey is NHBONINVCYEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-4-10(15-9-12)5-3-6-11-13-7-8-14-11/h9-11H,2-8H2,1H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)heptan-4-yl formate?
1-(1,3-dioxolan-2-yl)heptan-4-yl formate has a molecular weight of 216.28 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)heptan-4-yl formate is sourced from PubChem (CID 174945908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).