4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal

C13H22O4 — CID 13188186

IUPAC4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal
SMILESCC1(CCCC=O)CCCC2(CO1)OCCO2
InChIInChI=1S/C13H22O4/c1-12(5-2-3-8-14)6-4-7-13(11-17-12)15-9-10-16-13/h8H,2-7,9-11H2,1H3
InChIKeyUGGZVHKWAHSSFM-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.06
Rot. Bonds4

About 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal

4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal (PubChem CID 13188186) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal.

Molecular Properties

Compound Name4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal
PubChem CID13188186
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal
SMILESCC1(CCCC=O)CCCC2(CO1)OCCO2
InChIInChI=1S/C13H22O4/c1-12(5-2-3-8-14)6-4-7-13(11-17-12)15-9-10-16-13/h8H,2-7,9-11H2,1H3
InChIKeyUGGZVHKWAHSSFM-UHFFFAOYSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.06
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-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal?
The IUPAC name of 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal (CID 13188186) is 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal.
What is the SMILES notation for 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal?
The canonical SMILES for 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal is CC1(CCCC=O)CCCC2(CO1)OCCO2.
What is the InChIKey of 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal?
The InChIKey is UGGZVHKWAHSSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(5-2-3-8-14)6-4-7-13(11-17-12)15-9-10-16-13/h8H,2-7,9-11H2,1H3.
What are the key properties of 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal?
4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal has a molecular weight of 242.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)butanal is sourced from PubChem (CID 13188186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).