3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one

C14H18O3 — CID 101457003

IUPAC3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(C2=CCCCC23OCCO3)CCC1
InChIInChI=1S/C14H18O3/c15-12-5-3-4-11(10-12)13-6-1-2-7-14(13)16-8-9-17-14/h6,10H,1-5,7-9H2
InChIKeyPSAUTWXWXIXBPK-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.52
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one

3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one (PubChem CID 101457003) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one
PubChem CID101457003
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(C2=CCCCC23OCCO3)CCC1
InChIInChI=1S/C14H18O3/c15-12-5-3-4-11(10-12)13-6-1-2-7-14(13)16-8-9-17-14/h6,10H,1-5,7-9H2
InChIKeyPSAUTWXWXIXBPK-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one (CID 101457003) is 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one is O=C1C=C(C2=CCCCC23OCCO3)CCC1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one?
The InChIKey is PSAUTWXWXIXBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-12-5-3-4-11(10-12)13-6-1-2-7-14(13)16-8-9-17-14/h6,10H,1-5,7-9H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one?
3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 101457003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).