bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate

C19H34O4 — CID 118088624

IUPACbis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
SMILESCC(C)COC(=O)C(C(=O)OCC(C)C)C(C)C1CCCCC1
InChIInChI=1S/C19H34O4/c1-13(2)11-22-18(20)17(19(21)23-12-14(3)4)15(5)16-9-7-6-8-10-16/h13-17H,6-12H2,1-5H3
InChIKeyPMEQCSILUVJKAN-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.22
Rot. Bonds8

About bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate

bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate (PubChem CID 118088624) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
PubChem CID118088624
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namebis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
SMILESCC(C)COC(=O)C(C(=O)OCC(C)C)C(C)C1CCCCC1
InChIInChI=1S/C19H34O4/c1-13(2)11-22-18(20)17(19(21)23-12-14(3)4)15(5)16-9-7-6-8-10-16/h13-17H,6-12H2,1-5H3
InChIKeyPMEQCSILUVJKAN-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 3-(cyclohexylamino)-2-methylpropanoate
CID 170283768
2-methylpropyl N-(1-cyclohexyl-2,2-dihydroxyethyl)carbamate
CID 142110329
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
2-methylpropyl (E)-3-cycloheptylprop-2-enoate
CID 11629960
3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate
CID 142109990
2-methylpropyl 2-[(1R)-1-cyclohexyloxyethoxy]propanoate
CID 91172344
2-methylpropyl N-(2-amino-1-cyclopentylethyl)carbamate
CID 106737744
bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate
CID 141091368
2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 91741037
2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate
CID 141404608
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate (CID 118088624) is bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate is CC(C)COC(=O)C(C(=O)OCC(C)C)C(C)C1CCCCC1.
What is the InChIKey of bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate?
The InChIKey is PMEQCSILUVJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-13(2)11-22-18(20)17(19(21)23-12-14(3)4)15(5)16-9-7-6-8-10-16/h13-17H,6-12H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate?
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate is sourced from PubChem (CID 118088624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).