(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one

C12H18O3 — CID 10976733

IUPAC(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C=C(CCC2OCCO2)C1
InChIInChI=1S/C12H18O3/c1-9-6-10(8-11(13)7-9)2-3-12-14-4-5-15-12/h8-9,12H,2-7H2,1H3/t9-/m0/s1
InChIKeyZTEBMPGJZGFHIF-VIFPVBQESA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one

(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one (PubChem CID 10976733) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one
PubChem CID10976733
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C=C(CCC2OCCO2)C1
InChIInChI=1S/C12H18O3/c1-9-6-10(8-11(13)7-9)2-3-12-14-4-5-15-12/h8-9,12H,2-7H2,1H3/t9-/m0/s1
InChIKeyZTEBMPGJZGFHIF-VIFPVBQESA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-Dioxolan-2-yl)methyl-5-methoxy-6,6-dimethylcyclohex-2-enone
CID 21580144
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohex-3-en-1-one
CID 13396914
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
6-((1,3-Dioxolan-2-yl)-2-ethyl)-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 129705601
7'a-Methylspiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindene]-2'-one
CID 134838852
4'a-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
CID 134859275
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one
CID 135045466
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
4-(1,4-Dioxaspiro[4.5]decan-8-yl)cyclohex-2-en-1-one
CID 155930758

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one (CID 10976733) is (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one is C[C@@H]1CC(=O)C=C(CCC2OCCO2)C1.
What is the InChIKey of (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one?
The InChIKey is ZTEBMPGJZGFHIF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O3/c1-9-6-10(8-11(13)7-9)2-3-12-14-4-5-15-12/h8-9,12H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one?
(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10976733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).