ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate

C12H18O3 — CID 11031094

IUPACethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC=C1CC2(O)CCCC2(C(=O)OCC)C1
InChIInChI=1S/C12H18O3/c1-3-15-10(13)11-5-4-6-12(11,14)8-9(2)7-11/h14H,2-8H2,1H3
InChIKeyUCOXWLXETGLUPX-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds2

About ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate

ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 11031094) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID11031094
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC=C1CC2(O)CCCC2(C(=O)OCC)C1
InChIInChI=1S/C12H18O3/c1-3-15-10(13)11-5-4-6-12(11,14)8-9(2)7-11/h14H,2-8H2,1H3
InChIKeyUCOXWLXETGLUPX-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
Ethyl 2-hydroxy-2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 11805414
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-vinyloctahydropentalene-1-carboxylate
CID 129011730
methyl (1S,3aR,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5,5-dimethyloctahydropentalene-1-carboxylate
CID 129011739
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-isopropyloctahydropentalene-1-carboxylate
CID 129011743
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
isopropyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011745
methyl (1R,2R)-1-(buta-2,3-dien-1-yl)-2-hydroxy-2-methyl-3-methylenecyclopentane-1-carboxylate
CID 129011747
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-methyloctahydropentalene-1-carboxylate
CID 129011754
ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
CID 134906609

Frequently Asked Questions

What is the IUPAC name of ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate (CID 11031094) is ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate is C=C1CC2(O)CCCC2(C(=O)OCC)C1.
What is the InChIKey of ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is UCOXWLXETGLUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-10(13)11-5-4-6-12(11,14)8-9(2)7-11/h14H,2-8H2,1H3.
What are the key properties of ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 11031094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).