ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate

C17H26O2 — CID 14116199

IUPACethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate
SMILESCCCCC1=CCC(C(=O)OCC)C12C=CCCC2
InChIInChI=1S/C17H26O2/c1-3-5-9-14-10-11-15(16(18)19-4-2)17(14)12-7-6-8-13-17/h7,10,12,15H,3-6,8-9,11,13H2,1-2H3
InChIKeyLZTWYBNTHXCIFK-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.41
Rot. Bonds5

About ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate

ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate (PubChem CID 14116199) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate
PubChem CID14116199
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate
SMILESCCCCC1=CCC(C(=O)OCC)C12C=CCCC2
InChIInChI=1S/C17H26O2/c1-3-5-9-14-10-11-15(16(18)19-4-2)17(14)12-7-6-8-13-17/h7,10,12,15H,3-6,8-9,11,13H2,1-2H3
InChIKeyLZTWYBNTHXCIFK-UHFFFAOYSA-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'}

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Cnidilide
CID 160710
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate?
The IUPAC name of ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate (CID 14116199) is ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate?
The canonical SMILES for ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate is CCCCC1=CCC(C(=O)OCC)C12C=CCCC2.
What is the InChIKey of ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate?
The InChIKey is LZTWYBNTHXCIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-9-14-10-11-15(16(18)19-4-2)17(14)12-7-6-8-13-17/h7,10,12,15H,3-6,8-9,11,13H2,1-2H3.
What are the key properties of ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate?
ethyl 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate 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 4-butylspiro[4.5]deca-3,9-diene-1-carboxylate is sourced from PubChem (CID 14116199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).