1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one

C14H22O3 — CID 168910543

IUPAC1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)[C@H]1CCCCC12OCCO2
InChIInChI=1S/C14H22O3/c1-2-3-4-8-13(15)12-7-5-6-9-14(12)16-10-11-17-14/h2,12H,1,3-11H2/t12-/m1/s1
InChIKeyCHWVASLUVDAIBF-GFCCVEGCSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds5

About 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one

1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one (PubChem CID 168910543) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one
PubChem CID168910543
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)[C@H]1CCCCC12OCCO2
InChIInChI=1S/C14H22O3/c1-2-3-4-8-13(15)12-7-5-6-9-14(12)16-10-11-17-14/h2,12H,1,3-11H2/t12-/m1/s1
InChIKeyCHWVASLUVDAIBF-GFCCVEGCSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one?
The IUPAC name of 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one (CID 168910543) is 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one?
The canonical SMILES for 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one is C=CCCCC(=O)[C@H]1CCCCC12OCCO2.
What is the InChIKey of 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one?
The InChIKey is CHWVASLUVDAIBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-8-13(15)12-7-5-6-9-14(12)16-10-11-17-14/h2,12H,1,3-11H2/t12-/m1/s1.
What are the key properties of 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one?
1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]hex-5-en-1-one is sourced from PubChem (CID 168910543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).