ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate

C15H24O4 — CID 44603759

IUPACethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C15H24O4/c1-4-17-13(16)10-12-7-5-6-11(2)15(12,3)14-18-8-9-19-14/h5,7,11-12,14H,4,6,8-10H2,1-3H3/t11-,12+,15+/m1/s1
InChIKeyQQCZQJWESBVWJR-XUJVJEKNSA-N
MW268.35 g/mol
LogP2.53
Rot. Bonds4

About ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate (PubChem CID 44603759) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate
PubChem CID44603759
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C1OCCO1
InChIInChI=1S/C15H24O4/c1-4-17-13(16)10-12-7-5-6-11(2)15(12,3)14-18-8-9-19-14/h5,7,11-12,14H,4,6,8-10H2,1-3H3/t11-,12+,15+/m1/s1
InChIKeyQQCZQJWESBVWJR-XUJVJEKNSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate with MolForge

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Related Compounds

Methyl 3-[2-(methoxymethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoate
CID 89639155
Methyl 3-[2-(1-ethoxyethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoate
CID 89641532
2-(Oxan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012206
Methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate
CID 155166914
(2,2-Dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172831859
1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
CID 175973717
(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 10911648
methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10956522
(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one
CID 11013186
Ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate
CID 11345470
(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one
CID 11436403
methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate
CID 11601818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate (CID 44603759) is ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C1OCCO1.
What is the InChIKey of ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate?
The InChIKey is QQCZQJWESBVWJR-XUJVJEKNSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-17-13(16)10-12-7-5-6-11(2)15(12,3)14-18-8-9-19-14/h5,7,11-12,14H,4,6,8-10H2,1-3H3/t11-,12+,15+/m1/s1.
What are the key properties of ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 44603759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).