ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C19H26O4 — CID 58388166

IUPACethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H26O4/c1-2-21-17(20)18(9-8-16-6-4-3-5-7-16)10-12-19(13-11-18)22-14-15-23-19/h3-7H,2,8-15H2,1H3
InChIKeyKPHHERUJNKTYCS-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.49
Rot. Bonds5

About ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 58388166) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID58388166
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nameethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H26O4/c1-2-21-17(20)18(9-8-16-6-4-3-5-7-16)10-12-19(13-11-18)22-14-15-23-19/h3-7H,2,8-15H2,1H3
InChIKeyKPHHERUJNKTYCS-UHFFFAOYSA-N
XLogP3.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 58388166) is ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(CCc2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is KPHHERUJNKTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-21-17(20)18(9-8-16-6-4-3-5-7-16)10-12-19(13-11-18)22-14-15-23-19/h3-7H,2,8-15H2,1H3.
What are the key properties of ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58388166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).