(2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde

C13H18O3 — CID 88843396

IUPAC(2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde
SMILESCC1=CC2(CC(C)(C)/C1=C\C=O)OCCO2
InChIInChI=1S/C13H18O3/c1-10-8-13(15-6-7-16-13)9-12(2,3)11(10)4-5-14/h4-5,8H,6-7,9H2,1-3H3/b11-4-
InChIKeyWZAWFNKJAGZLGG-WCIBSUBMSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds1

About (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde

(2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde (PubChem CID 88843396) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde.

Molecular Properties

Compound Name(2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde
PubChem CID88843396
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde
SMILESCC1=CC2(CC(C)(C)/C1=C\C=O)OCCO2
InChIInChI=1S/C13H18O3/c1-10-8-13(15-6-7-16-13)9-12(2,3)11(10)4-5-14/h4-5,8H,6-7,9H2,1-3H3/b11-4-
InChIKeyWZAWFNKJAGZLGG-WCIBSUBMSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde?
The IUPAC name of (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde (CID 88843396) is (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde.
What is the SMILES notation for (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde?
The canonical SMILES for (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde is CC1=CC2(CC(C)(C)/C1=C\C=O)OCCO2.
What is the InChIKey of (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde?
The InChIKey is WZAWFNKJAGZLGG-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-8-13(15-6-7-16-13)9-12(2,3)11(10)4-5-14/h4-5,8H,6-7,9H2,1-3H3/b11-4-.
What are the key properties of (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde?
(2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ylidene)acetaldehyde is sourced from PubChem (CID 88843396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).