4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal

C11H18O4 — CID 77231150

IUPAC4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal
SMILESO=CCCCC1COCCC12OCCO2
InChIInChI=1S/C11H18O4/c12-5-2-1-3-10-9-13-6-4-11(10)14-7-8-15-11/h5,10H,1-4,6-9H2
InChIKeyJKFDTVNZZKMPBW-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.14
Rot. Bonds4

About 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal

4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal (PubChem CID 77231150) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal.

Molecular Properties

Compound Name4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal
PubChem CID77231150
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal
SMILESO=CCCCC1COCCC12OCCO2
InChIInChI=1S/C11H18O4/c12-5-2-1-3-10-9-13-6-4-11(10)14-7-8-15-11/h5,10H,1-4,6-9H2
InChIKeyJKFDTVNZZKMPBW-UHFFFAOYSA-N
XLogP1.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal?
The IUPAC name of 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal (CID 77231150) is 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal.
What is the SMILES notation for 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal?
The canonical SMILES for 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal is O=CCCCC1COCCC12OCCO2.
What is the InChIKey of 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal?
The InChIKey is JKFDTVNZZKMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-5-2-1-3-10-9-13-6-4-11(10)14-7-8-15-11/h5,10H,1-4,6-9H2.
What are the key properties of 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal?
4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal has a molecular weight of 214.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,8-trioxaspiro[4.5]decan-6-yl)butanal is sourced from PubChem (CID 77231150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).