bis(1-methylcyclohexyl) oxalate

C16H26O4 — CID 154101354

IUPACbis(1-methylcyclohexyl) oxalate
SMILESCC1(OC(=O)C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C16H26O4/c1-15(9-5-3-6-10-15)19-13(17)14(18)20-16(2)11-7-4-8-12-16/h3-12H2,1-2H3
InChIKeyGCRGBRHBJZFZBN-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.52
Rot. Bonds2

About bis(1-methylcyclohexyl) oxalate

bis(1-methylcyclohexyl) oxalate (PubChem CID 154101354) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(1-methylcyclohexyl) oxalate.

Molecular Properties

Compound Namebis(1-methylcyclohexyl) oxalate
PubChem CID154101354
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(1-methylcyclohexyl) oxalate
SMILESCC1(OC(=O)C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C16H26O4/c1-15(9-5-3-6-10-15)19-13(17)14(18)20-16(2)11-7-4-8-12-16/h3-12H2,1-2H3
InChIKeyGCRGBRHBJZFZBN-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1-methylcycloheptyl) carbonate
CID 172553116
(1-methylcyclopentyl) 3-hydroxy-2-methylprop-2-enoate
CID 174731206
(1-methylcyclohexyl) acetate;propane
CID 143035856
(1-methylcyclodecyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757971
(1-methylcyclobutyl) acetate
CID 13396130
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386864
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170
2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
CID 102587184
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
(1-methylcyclohexyl) 2-(methoxymethoxymethyl)prop-2-enoate
CID 89381478
(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
CID 23572097
3-methylbutan-2-yl (1-methylcyclohexyl) carbonate
CID 58096721

Frequently Asked Questions

What is the IUPAC name of bis(1-methylcyclohexyl) oxalate?
The IUPAC name of bis(1-methylcyclohexyl) oxalate (CID 154101354) is bis(1-methylcyclohexyl) oxalate.
What is the SMILES notation for bis(1-methylcyclohexyl) oxalate?
The canonical SMILES for bis(1-methylcyclohexyl) oxalate is CC1(OC(=O)C(=O)OC2(C)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-methylcyclohexyl) oxalate?
The InChIKey is GCRGBRHBJZFZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(9-5-3-6-10-15)19-13(17)14(18)20-16(2)11-7-4-8-12-16/h3-12H2,1-2H3.
What are the key properties of bis(1-methylcyclohexyl) oxalate?
bis(1-methylcyclohexyl) oxalate has a molecular weight of 282.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylcyclohexyl) oxalate is sourced from PubChem (CID 154101354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).