3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one

C17H24O4 — CID 10979209

IUPAC3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESO=C1OC2(CCCCC2)OC=C1CC(O)C1=CCCCC1
InChIInChI=1S/C17H24O4/c18-15(13-7-3-1-4-8-13)11-14-12-20-17(21-16(14)19)9-5-2-6-10-17/h7,12,15,18H,1-6,8-11H2
InChIKeyYWEFJIIUSAUIAA-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.36
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one

3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 10979209) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID10979209
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESO=C1OC2(CCCCC2)OC=C1CC(O)C1=CCCCC1
InChIInChI=1S/C17H24O4/c18-15(13-7-3-1-4-8-13)11-14-12-20-17(21-16(14)19)9-5-2-6-10-17/h7,12,15,18H,1-6,8-11H2
InChIKeyYWEFJIIUSAUIAA-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 10979209) is 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one is O=C1OC2(CCCCC2)OC=C1CC(O)C1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is YWEFJIIUSAUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c18-15(13-7-3-1-4-8-13)11-14-12-20-17(21-16(14)19)9-5-2-6-10-17/h7,12,15,18H,1-6,8-11H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 292.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 10979209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).