diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate

C32H60O8 — CID 174921686

IUPACdiethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
SMILESCCCOC(=O)C(CC(C)C)(CC(C)C)C(=O)OCCC.CCOC(=O)C(C(=O)OCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32O4.C15H28O4/c1-7-9-20-15(18)17(11-13(3)4,12-14(5)6)16(19)21-10-8-2;1-9-18-11(16)15(13(3,4)5,14(6,7)8)12(17)19-10-2/h13-14H,7-12H2,1-6H3;9-10H2,1-8H3
InChIKeyOOHNECMXYRRITM-UHFFFAOYSA-N
MW572.82 g/mol
LogP7.16
Rot. Bonds14

About diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate

diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate (PubChem CID 174921686) has the molecular formula C32H60O8 and a molecular weight of 572.82 g/mol. Its IUPAC name is diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
PubChem CID174921686
Molecular FormulaC32H60O8
Molecular Weight572.82 g/mol
Exact Mass572.43
IUPAC Namediethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
SMILESCCCOC(=O)C(CC(C)C)(CC(C)C)C(=O)OCCC.CCOC(=O)C(C(=O)OCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32O4.C15H28O4/c1-7-9-20-15(18)17(11-13(3)4,12-14(5)6)16(19)21-10-8-2;1-9-18-11(16)15(13(3,4)5,14(6,7)8)12(17)19-10-2/h13-14H,7-12H2,1-6H3;9-10H2,1-8H3
InChIKeyOOHNECMXYRRITM-UHFFFAOYSA-N
XLogP7.16
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,2-ditert-butylpropanedioate
CID 141391919
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate?
The IUPAC name of diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate (CID 174921686) is diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate.
What is the SMILES notation for diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate?
The canonical SMILES for diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate is CCCOC(=O)C(CC(C)C)(CC(C)C)C(=O)OCCC.CCOC(=O)C(C(=O)OCC)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate?
The InChIKey is OOHNECMXYRRITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4.C15H28O4/c1-7-9-20-15(18)17(11-13(3)4,12-14(5)6)16(19)21-10-8-2;1-9-18-11(16)15(13(3,4)5,14(6,7)8)12(17)19-10-2/h13-14H,7-12H2,1-6H3;9-10H2,1-8H3.
What are the key properties of diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate?
diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate has a molecular weight of 572.82 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate is sourced from PubChem (CID 174921686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).