ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate

C58H112O4 — CID 139462864

IUPACethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
SMILESCCOC(=O)C1(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1)OCCO2
InChIInChI=1S/C58H112O4/c1-3-60-56(59)57(2)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-58(53-52-57)61-54-55-62-58/h3-55H2,1-2H3
InChIKeyONYKAOJNDFCILJ-UHFFFAOYSA-N
MW873.53 g/mol
LogP19.82
Rot. Bonds2

About ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate

ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate (PubChem CID 139462864) has the molecular formula C58H112O4 and a molecular weight of 873.53 g/mol. Its IUPAC name is ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
PubChem CID139462864
Molecular FormulaC58H112O4
Molecular Weight873.53 g/mol
Exact Mass872.86
IUPAC Nameethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
SMILESCCOC(=O)C1(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1)OCCO2
InChIInChI=1S/C58H112O4/c1-3-60-56(59)57(2)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-58(53-52-57)61-54-55-62-58/h3-55H2,1-2H3
InChIKeyONYKAOJNDFCILJ-UHFFFAOYSA-N
XLogP19.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.53
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
CID 101378578
2-methylprop-2-enyl 1-methylcyclohexane-1-carboxylate
CID 171620113
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate?
The IUPAC name of ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate (CID 139462864) is ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate.
What is the SMILES notation for ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate?
The canonical SMILES for ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate is CCOC(=O)C1(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate?
The InChIKey is ONYKAOJNDFCILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112O4/c1-3-60-56(59)57(2)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-58(53-52-57)61-54-55-62-58/h3-55H2,1-2H3.
What are the key properties of ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate?
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate has a molecular weight of 873.53 g/mol, XLogP of 19.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate is sourced from PubChem (CID 139462864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).