bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate

C23H44O4 — CID 175441685

IUPACbis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate
SMILESCC(C)(C)C(C)(OC(=O)CC(=O)OC(C)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H44O4/c1-18(2,3)22(13,19(4,5)6)26-16(24)15-17(25)27-23(14,20(7,8)9)21(10,11)12/h15H2,1-14H3
InChIKeyDSZMFTDWECKZBO-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.16
Rot. Bonds4

About bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate

bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate (PubChem CID 175441685) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate.

Molecular Properties

Compound Namebis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate
PubChem CID175441685
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namebis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate
SMILESCC(C)(C)C(C)(OC(=O)CC(=O)OC(C)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H44O4/c1-18(2,3)22(13,19(4,5)6)26-16(24)15-17(25)27-23(14,20(7,8)9)21(10,11)12/h15H2,1-14H3
InChIKeyDSZMFTDWECKZBO-UHFFFAOYSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.16
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

methyl 2,2,3,4,4-pentamethylpentan-3-yl carbonate
CID 167539841
bis(2-chloropropan-2-yl) propanedioate
CID 174722214
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CID 175224963
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
lithium;potassium;bis(2,2,3-trimethylpentan-3-yl) propanedioate;hydride
CID 175224821
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011
3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid
CID 18539506
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate?
The IUPAC name of bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate (CID 175441685) is bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate.
What is the SMILES notation for bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate?
The canonical SMILES for bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate is CC(C)(C)C(C)(OC(=O)CC(=O)OC(C)(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate?
The InChIKey is DSZMFTDWECKZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-18(2,3)22(13,19(4,5)6)26-16(24)15-17(25)27-23(14,20(7,8)9)21(10,11)12/h15H2,1-14H3.
What are the key properties of bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate?
bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate is sourced from PubChem (CID 175441685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).