ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate

C16H24O3 — CID 12966867

IUPACethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
SMILESC=C1[C@H]2CC(C)(C)C[C@H]2C(=O)[C@]1(C)CC(=O)OCC
InChIInChI=1S/C16H24O3/c1-6-19-13(17)9-16(5)10(2)11-7-15(3,4)8-12(11)14(16)18/h11-12H,2,6-9H2,1,3-5H3/t11-,12-,16-/m1/s1
InChIKeyPKOICWHUOFEOCB-XHBSWPGZSA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds3

About ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate

ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate (PubChem CID 12966867) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
PubChem CID12966867
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
SMILESC=C1[C@H]2CC(C)(C)C[C@H]2C(=O)[C@]1(C)CC(=O)OCC
InChIInChI=1S/C16H24O3/c1-6-19-13(17)9-16(5)10(2)11-7-15(3,4)8-12(11)14(16)18/h11-12H,2,6-9H2,1,3-5H3/t11-,12-,16-/m1/s1
InChIKeyPKOICWHUOFEOCB-XHBSWPGZSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317
Ethyl 4-methylidenetricyclo[3.3.3.01,5]undecane-2-carboxylate
CID 14143762
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 15924075
(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one
CID 102134107
triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
CID 138978749
(3aS,3bS,6R,6aR,7aS)-6-methyl-3b-prop-2-enyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-1,5-dione
CID 168327970
(3aR,3bR,6R,6aS,7aR)-6-methyl-3b-prop-2-enyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-1,5-dione
CID 168327971
CID 178270083
CID 178270083
Bicyclo[3.3.0]octan-3-one, 7-methylene-1,5-bis(carboxyethyl)-, tans--
CID 533804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate (CID 12966867) is ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate is C=C1[C@H]2CC(C)(C)C[C@H]2C(=O)[C@]1(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
The InChIKey is PKOICWHUOFEOCB-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-19-13(17)9-16(5)10(2)11-7-15(3,4)8-12(11)14(16)18/h11-12H,2,6-9H2,1,3-5H3/t11-,12-,16-/m1/s1.
What are the key properties of ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate?
ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3aR,6aS)-2,5,5-trimethyl-1-methylidene-3-oxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate is sourced from PubChem (CID 12966867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).