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

C19H34O4 — CID 118088621

IUPACbis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
SMILESCC(C)COC(=O)C(CCC1CCCCC1)C(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-14(2)12-22-18(20)17(19(21)23-13-15(3)4)11-10-16-8-6-5-7-9-16/h14-17H,5-13H2,1-4H3
InChIKeyCSUIANRGLULNQH-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.36
Rot. Bonds9

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

bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate (PubChem CID 118088621) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
PubChem CID118088621
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namebis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
SMILESCC(C)COC(=O)C(CCC1CCCCC1)C(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-14(2)12-22-18(20)17(19(21)23-13-15(3)4)11-10-16-8-6-5-7-9-16/h14-17H,5-13H2,1-4H3
InChIKeyCSUIANRGLULNQH-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.36
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

1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
2-(2-cyclopentylethyl)propanedioic acid
CID 23186368
2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
2-cyclohexylethyl 2-iodopropanoate
CID 155660085
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
3-cyclopentyl-N-(2-methylpropoxy)propanamide
CID 115409709
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate
CID 141091368
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate (CID 118088621) is bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate is CC(C)COC(=O)C(CCC1CCCCC1)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate?
The InChIKey is CSUIANRGLULNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-14(2)12-22-18(20)17(19(21)23-13-15(3)4)11-10-16-8-6-5-7-9-16/h14-17H,5-13H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate?
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate is sourced from PubChem (CID 118088621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).