ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C21H30O4 — CID 69011004

IUPACethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CCCCc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H30O4/c1-2-23-19(22)20(11-7-6-10-18-8-4-3-5-9-18)12-14-21(15-13-20)24-16-17-25-21/h3-5,8-9H,2,6-7,10-17H2,1H3
InChIKeyREVJXXFESPJHPQ-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.27
Rot. Bonds7

About ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 69011004) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID69011004
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nameethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CCCCc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H30O4/c1-2-23-19(22)20(11-7-6-10-18-8-4-3-5-9-18)12-14-21(15-13-20)24-16-17-25-21/h3-5,8-9H,2,6-7,10-17H2,1H3
InChIKeyREVJXXFESPJHPQ-UHFFFAOYSA-N
XLogP4.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 69011004) is ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(CCCCc2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is REVJXXFESPJHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-23-19(22)20(11-7-6-10-18-8-4-3-5-9-18)12-14-21(15-13-20)24-16-17-25-21/h3-5,8-9H,2,6-7,10-17H2,1H3.
What are the key properties of ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-phenylbutyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 69011004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).