dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate

C20H36O4 — CID 139692160

IUPACdipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate
SMILESCC(C)OC(=O)C(CCC1CCCCC1)(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C20H36O4/c1-14(2)20(18(21)23-15(3)4,19(22)24-16(5)6)13-12-17-10-8-7-9-11-17/h14-17H,7-13H2,1-6H3
InChIKeyFCAZUUFESQZUBX-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.89
Rot. Bonds8

About dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate

dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate (PubChem CID 139692160) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate
PubChem CID139692160
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate
SMILESCC(C)OC(=O)C(CCC1CCCCC1)(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C20H36O4/c1-14(2)20(18(21)23-15(3)4,19(22)24-16(5)6)13-12-17-10-8-7-9-11-17/h14-17H,7-13H2,1-6H3
InChIKeyFCAZUUFESQZUBX-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.89
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

[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2-cyclohexylethyl 2-iodopropanoate
CID 155660085
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CID 115787943
3-cyclopentyl-N-(2-methylpropoxy)propanamide
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1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate
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(4-cyclohexyl-2-methylbutan-2-yl) pyrrolidine-1-carboxylate
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2-propan-2-yloxyethylcycloheptane
CID 123201160
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
propan-2-yl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
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1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
methyl 2-(2-cyclohexylethylamino)-2-methylpropanoate
CID 79047361

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate?
The IUPAC name of dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate (CID 139692160) is dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate is CC(C)OC(=O)C(CCC1CCCCC1)(C(=O)OC(C)C)C(C)C.
What is the InChIKey of dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate?
The InChIKey is FCAZUUFESQZUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-14(2)20(18(21)23-15(3)4,19(22)24-16(5)6)13-12-17-10-8-7-9-11-17/h14-17H,7-13H2,1-6H3.
What are the key properties of dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate?
dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate has a molecular weight of 340.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2-cyclohexylethyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 139692160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).