(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal

C13H20O3 — CID 143238656

IUPAC(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal
SMILESCC/C(C=O)=C\C1CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O3/c1-2-11(10-14)8-12-4-3-5-13(9-12)15-6-7-16-13/h8,10,12H,2-7,9H2,1H3/b11-8+
InChIKeyRRPCHSDWVHOKAU-DHZHZOJOSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds3

About (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal

(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal (PubChem CID 143238656) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal.

Molecular Properties

Compound Name(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal
PubChem CID143238656
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal
SMILESCC/C(C=O)=C\C1CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O3/c1-2-11(10-14)8-12-4-3-5-13(9-12)15-6-7-16-13/h8,10,12H,2-7,9H2,1H3/b11-8+
InChIKeyRRPCHSDWVHOKAU-DHZHZOJOSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
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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Related Compounds

7-ethenyl-1,4-dioxaspiro[4.5]decane
CID 69192706
ethyl 2-[1,4-dioxaspiro[4.5]decan-7-yl(formyl)amino]acetate
CID 141040486
(2R)-2-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]propanoic acid
CID 131191391
(7R)-7-tert-butyl-1,4-dioxaspiro[4.5]decane
CID 93482217
N-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-(methylamino)acetamide
CID 130905377
2-(1,4-dioxaspiro[4.5]decan-7-yl)-N-methylethanamine
CID 11287105
2-(1,4-dioxaspiro[4.5]decan-7-yloxy)ethanol
CID 71322072
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
CID 101378578
(8S)-1,4-dioxaspiro[4.4]nonane-8-carboxamide
CID 158487306
N-methyl-1,5-dioxaspiro[5.5]undecan-10-amine
CID 83852999
2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-propan-2-ylacetamide
CID 102852256
[1-(1,4-dioxaspiro[4.5]decan-7-ylmethyl)cyclopropyl]methanamine
CID 130067900

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal?
The IUPAC name of (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal (CID 143238656) is (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal.
What is the SMILES notation for (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal?
The canonical SMILES for (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal is CC/C(C=O)=C\C1CCCC2(C1)OCCO2.
What is the InChIKey of (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal?
The InChIKey is RRPCHSDWVHOKAU-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-11(10-14)8-12-4-3-5-13(9-12)15-6-7-16-13/h8,10,12H,2-7,9H2,1H3/b11-8+.
What are the key properties of (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal?
(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal has a molecular weight of 224.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal is sourced from PubChem (CID 143238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).