methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate

C16H26O3 — CID 91751047

IUPACmethyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate
SMILESCOC(=O)C(C)C1CC[C@H](C)C2(CC=C(C)CC2)O1
InChIInChI=1S/C16H26O3/c1-11-7-9-16(10-8-11)12(2)5-6-14(19-16)13(3)15(17)18-4/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13?,14?,16?/m0/s1
InChIKeyOLGPNLWRCFUIMD-BAYAOMGESA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds2

About methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate

methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate (PubChem CID 91751047) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate
PubChem CID91751047
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate
SMILESCOC(=O)C(C)C1CC[C@H](C)C2(CC=C(C)CC2)O1
InChIInChI=1S/C16H26O3/c1-11-7-9-16(10-8-11)12(2)5-6-14(19-16)13(3)15(17)18-4/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13?,14?,16?/m0/s1
InChIKeyOLGPNLWRCFUIMD-BAYAOMGESA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate?
The IUPAC name of methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate (CID 91751047) is methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate.
What is the SMILES notation for methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate?
The canonical SMILES for methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate is COC(=O)C(C)C1CC[C@H](C)C2(CC=C(C)CC2)O1.
What is the InChIKey of methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate?
The InChIKey is OLGPNLWRCFUIMD-BAYAOMGESA-N. The full InChI is InChI=1S/C16H26O3/c1-11-7-9-16(10-8-11)12(2)5-6-14(19-16)13(3)15(17)18-4/h7,12-14H,5-6,8-10H2,1-4H3/t12-,13?,14?,16?/m0/s1.
What are the key properties of methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate?
methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate has a molecular weight of 266.38 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-yl]propanoate is sourced from PubChem (CID 91751047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).