dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate

C17H32O4 — CID 23073622

IUPACdipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
SMILESCCCOC(=O)C(CCC(C)C)(C(=O)OCCC)C(C)C
InChIInChI=1S/C17H32O4/c1-7-11-20-15(18)17(14(5)6,10-9-13(3)4)16(19)21-12-8-2/h13-14H,7-12H2,1-6H3
InChIKeyCIQXIFFXGHUZIY-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.97
Rot. Bonds10

About dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate

dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate (PubChem CID 23073622) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
PubChem CID23073622
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namedipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
SMILESCCCOC(=O)C(CCC(C)C)(C(=O)OCCC)C(C)C
InChIInChI=1S/C17H32O4/c1-7-11-20-15(18)17(14(5)6,10-9-13(3)4)16(19)21-12-8-2/h13-14H,7-12H2,1-6H3
InChIKeyCIQXIFFXGHUZIY-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.97
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

bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073673
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
CID 118088374
3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
CID 174975748
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
azane;propyl 3-methyl-2,2-dipropylhexanoate
CID 174805444
azane;propyl 2,2-dipropylpentanoate
CID 87112478
propyl 2,2-difluorobutanoate
CID 88537819
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
propyl 2-methyl-2-propan-2-yloxypropanoate
CID 174484863

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
The IUPAC name of dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate (CID 23073622) is dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate is CCCOC(=O)C(CCC(C)C)(C(=O)OCCC)C(C)C.
What is the InChIKey of dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
The InChIKey is CIQXIFFXGHUZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-11-20-15(18)17(14(5)6,10-9-13(3)4)16(19)21-12-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate?
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate has a molecular weight of 300.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 23073622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).