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

C19H26O4 — CID 11067108

IUPAC3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CC1=C(C(O)CC2=COC3(CCCCC3)OC2=O)CCCC1
InChIInChI=1S/C19H26O4/c1-2-14-8-4-5-9-16(14)17(20)12-15-13-22-19(23-18(15)21)10-6-3-7-11-19/h2,13,17,20H,1,3-12H2
InChIKeyAJBUGCGUIREHGL-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.91
Rot. Bonds4

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

3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 11067108) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID11067108
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CC1=C(C(O)CC2=COC3(CCCCC3)OC2=O)CCCC1
InChIInChI=1S/C19H26O4/c1-2-14-8-4-5-9-16(14)17(20)12-15-13-22-19(23-18(15)21)10-6-3-7-11-19/h2,13,17,20H,1,3-12H2
InChIKeyAJBUGCGUIREHGL-UHFFFAOYSA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 11067108) is 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one is C=CC1=C(C(O)CC2=COC3(CCCCC3)OC2=O)CCCC1.
What is the InChIKey of 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is AJBUGCGUIREHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-14-8-4-5-9-16(14)17(20)12-15-13-22-19(23-18(15)21)10-6-3-7-11-19/h2,13,17,20H,1,3-12H2.
What are the key properties of 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one?
3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 318.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethenylcyclohexen-1-yl)-2-hydroxyethyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 11067108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).