3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal

C13H20O3 — CID 10421185

IUPAC3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal
SMILESC=C1CCC2(C[C@]1(C)CCC=O)OCCO2
InChIInChI=1S/C13H20O3/c1-11-4-6-13(15-8-9-16-13)10-12(11,2)5-3-7-14/h7H,1,3-6,8-10H2,2H3/t12-/m0/s1
InChIKeyLBBFIXJWOOSXQB-LBPRGKRZSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds3

About 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal

3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal (PubChem CID 10421185) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal.

Molecular Properties

Compound Name3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal
PubChem CID10421185
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal
SMILESC=C1CCC2(C[C@]1(C)CCC=O)OCCO2
InChIInChI=1S/C13H20O3/c1-11-4-6-13(15-8-9-16-13)10-12(11,2)5-3-7-14/h7H,1,3-6,8-10H2,2H3/t12-/m0/s1
InChIKeyLBBFIXJWOOSXQB-LBPRGKRZSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal?
The IUPAC name of 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal (CID 10421185) is 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal.
What is the SMILES notation for 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal?
The canonical SMILES for 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal is C=C1CCC2(C[C@]1(C)CCC=O)OCCO2.
What is the InChIKey of 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal?
The InChIKey is LBBFIXJWOOSXQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20O3/c1-11-4-6-13(15-8-9-16-13)10-12(11,2)5-3-7-14/h7H,1,3-6,8-10H2,2H3/t12-/m0/s1.
What are the key properties of 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal?
3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal 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 3-[(7S)-7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl]propanal is sourced from PubChem (CID 10421185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).