2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal

C14H20O3 — CID 135045523

IUPAC2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal
SMILESC=CC1(C)CC2(CCC1C(=C)C=O)OCCO2
InChIInChI=1S/C14H20O3/c1-4-13(3)10-14(16-7-8-17-14)6-5-12(13)11(2)9-15/h4,9,12H,1-2,5-8,10H2,3H3
InChIKeyPEUSRARXEAKHAH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal

2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal (PubChem CID 135045523) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal.

Molecular Properties

Compound Name2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal
PubChem CID135045523
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal
SMILESC=CC1(C)CC2(CCC1C(=C)C=O)OCCO2
InChIInChI=1S/C14H20O3/c1-4-13(3)10-14(16-7-8-17-14)6-5-12(13)11(2)9-15/h4,9,12H,1-2,5-8,10H2,3H3
InChIKeyPEUSRARXEAKHAH-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal 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 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal?
The IUPAC name of 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal (CID 135045523) is 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal.
What is the SMILES notation for 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal?
The canonical SMILES for 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal is C=CC1(C)CC2(CCC1C(=C)C=O)OCCO2.
What is the InChIKey of 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal?
The InChIKey is PEUSRARXEAKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-13(3)10-14(16-7-8-17-14)6-5-12(13)11(2)9-15/h4,9,12H,1-2,5-8,10H2,3H3.
What are the key properties of 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal?
2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal has a molecular weight of 236.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enal is sourced from PubChem (CID 135045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).