2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal

C14H22O3 — CID 11310963

IUPAC2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal
SMILESC/C=C1\CCC2(OCCO2)C(C(C)(C)C=O)C1
InChIInChI=1S/C14H22O3/c1-4-11-5-6-14(16-7-8-17-14)12(9-11)13(2,3)10-15/h4,10,12H,5-9H2,1-3H3/b11-4+
InChIKeyRUAMTEYUQPLQBQ-NYYWCZLTSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds2

About 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal

2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal (PubChem CID 11310963) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal
PubChem CID11310963
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal
SMILESC/C=C1\CCC2(OCCO2)C(C(C)(C)C=O)C1
InChIInChI=1S/C14H22O3/c1-4-11-5-6-14(16-7-8-17-14)12(9-11)13(2,3)10-15/h4,10,12H,5-9H2,1-3H3/b11-4+
InChIKeyRUAMTEYUQPLQBQ-NYYWCZLTSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal?
The IUPAC name of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal (CID 11310963) is 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal?
The canonical SMILES for 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal is C/C=C1\CCC2(OCCO2)C(C(C)(C)C=O)C1.
What is the InChIKey of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal?
The InChIKey is RUAMTEYUQPLQBQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-11-5-6-14(16-7-8-17-14)12(9-11)13(2,3)10-15/h4,10,12H,5-9H2,1-3H3/b11-4+.
What are the key properties of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal?
2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal has a molecular weight of 238.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanal is sourced from PubChem (CID 11310963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).