1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one

C13H20O3 — CID 11535915

IUPAC1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one
SMILESC=CCC(=O)C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O3/c1-2-6-11(14)9-12-10-15-13(16-12)7-4-3-5-8-13/h2,12H,1,3-10H2/t12-/m0/s1
InChIKeyAKMBPSWHPCXASP-LBPRGKRZSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds4

About 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one

1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one (PubChem CID 11535915) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one.

Molecular Properties

Compound Name1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one
PubChem CID11535915
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one
SMILESC=CCC(=O)C[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O3/c1-2-6-11(14)9-12-10-15-13(16-12)7-4-3-5-8-13/h2,12H,1,3-10H2/t12-/m0/s1
InChIKeyAKMBPSWHPCXASP-LBPRGKRZSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one?
The IUPAC name of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one (CID 11535915) is 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one.
What is the SMILES notation for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one?
The canonical SMILES for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one is C=CCC(=O)C[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one?
The InChIKey is AKMBPSWHPCXASP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-6-11(14)9-12-10-15-13(16-12)7-4-3-5-8-13/h2,12H,1,3-10H2/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one?
1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-2-one is sourced from PubChem (CID 11535915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).