ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate

C17H26O2 — CID 100939177

IUPACethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate
SMILESC=C(CC[C@@H]1CCC[C@]12C=CCCC2)C(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-19-16(18)14(2)9-10-15-8-7-13-17(15)11-5-4-6-12-17/h5,11,15H,2-4,6-10,12-13H2,1H3/t15-,17+/m0/s1
InChIKeyKLZPNRYJMSQUJX-DOTOQJQBSA-N
MW262.39 g/mol
LogP4.41
Rot. Bonds5

About ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate

ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate (PubChem CID 100939177) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate
PubChem CID100939177
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate
SMILESC=C(CC[C@@H]1CCC[C@]12C=CCCC2)C(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-19-16(18)14(2)9-10-15-8-7-13-17(15)11-5-4-6-12-17/h5,11,15H,2-4,6-10,12-13H2,1H3/t15-,17+/m0/s1
InChIKeyKLZPNRYJMSQUJX-DOTOQJQBSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,5S,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 46833125
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
Boesenmaxane C
CID 164610931
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
Cespihypotin R
CID 25178793
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
(2'S,3aR,7R,7aS)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10105350
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate?
The IUPAC name of ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate (CID 100939177) is ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate.
What is the SMILES notation for ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate?
The canonical SMILES for ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate is C=C(CC[C@@H]1CCC[C@]12C=CCCC2)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate?
The InChIKey is KLZPNRYJMSQUJX-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-19-16(18)14(2)9-10-15-8-7-13-17(15)11-5-4-6-12-17/h5,11,15H,2-4,6-10,12-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate?
ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate has a molecular weight of 262.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate is sourced from PubChem (CID 100939177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).