3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal

C18H28O3 — CID 139310047

IUPAC3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C(C)CC(CCC2OC(CCC=O)CC2=C)OC1C
InChIInChI=1S/C18H28O3/c1-12-10-17(20-15(4)14(12)3)7-8-18-13(2)11-16(21-18)6-5-9-19/h9,12,15-18H,2-3,5-8,10-11H2,1,4H3
InChIKeyJZTBBAAACKSGFV-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.83
Rot. Bonds6

About 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal

3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 139310047) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal
PubChem CID139310047
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C(C)CC(CCC2OC(CCC=O)CC2=C)OC1C
InChIInChI=1S/C18H28O3/c1-12-10-17(20-15(4)14(12)3)7-8-18-13(2)11-16(21-18)6-5-9-19/h9,12,15-18H,2-3,5-8,10-11H2,1,4H3
InChIKeyJZTBBAAACKSGFV-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal 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 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal (CID 139310047) is 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1C(C)CC(CCC2OC(CCC=O)CC2=C)OC1C.
What is the InChIKey of 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal?
The InChIKey is JZTBBAAACKSGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-10-17(20-15(4)14(12)3)7-8-18-13(2)11-16(21-18)6-5-9-19/h9,12,15-18H,2-3,5-8,10-11H2,1,4H3.
What are the key properties of 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal?
3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 292.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4,6-dimethyl-5-methylideneoxan-2-yl)ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 139310047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).