butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate

C15H26O5 — CID 90457345

IUPACbutyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate
SMILESCCCCOC(=O)C1(C)CC2(CC(C)(C)O1)OCCO2
InChIInChI=1S/C15H26O5/c1-5-6-7-17-12(16)14(4)11-15(18-8-9-19-15)10-13(2,3)20-14/h5-11H2,1-4H3
InChIKeyHORDVJSSEYTFCQ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.42
Rot. Bonds4

About butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate

butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate (PubChem CID 90457345) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namebutyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate
PubChem CID90457345
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namebutyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate
SMILESCCCCOC(=O)C1(C)CC2(CC(C)(C)O1)OCCO2
InChIInChI=1S/C15H26O5/c1-5-6-7-17-12(16)14(4)11-15(18-8-9-19-15)10-13(2,3)20-14/h5-11H2,1-4H3
InChIKeyHORDVJSSEYTFCQ-UHFFFAOYSA-N
XLogP2.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate (CID 90457345) is butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate is CCCCOC(=O)C1(C)CC2(CC(C)(C)O1)OCCO2.
What is the InChIKey of butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is HORDVJSSEYTFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-6-7-17-12(16)14(4)11-15(18-8-9-19-15)10-13(2,3)20-14/h5-11H2,1-4H3.
What are the key properties of butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate?
butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7,9,9-trimethyl-1,4,8-trioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 90457345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).