ditert-butyl 2,2-dipropylpropanedioate

C17H32O4 — CID 174748782

IUPACditert-butyl 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32O4/c1-9-11-17(12-10-2,13(18)20-15(3,4)5)14(19)21-16(6,7)8/h9-12H2,1-8H3
InChIKeyRRSOPEZNCGKJTC-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds6

About ditert-butyl 2,2-dipropylpropanedioate

ditert-butyl 2,2-dipropylpropanedioate (PubChem CID 174748782) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is ditert-butyl 2,2-dipropylpropanedioate.

Molecular Properties

Compound Nameditert-butyl 2,2-dipropylpropanedioate
PubChem CID174748782
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameditert-butyl 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32O4/c1-9-11-17(12-10-2,13(18)20-15(3,4)5)14(19)21-16(6,7)8/h9-12H2,1-8H3
InChIKeyRRSOPEZNCGKJTC-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ditert-butyl 2,2-dipropylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158
tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate
CID 139799167
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
tert-butyl 2,2-diaminooctanoate
CID 88654355
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
tert-butyl 2-amino-2-methylbutanoate
CID 57065148

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,2-dipropylpropanedioate?
The IUPAC name of ditert-butyl 2,2-dipropylpropanedioate (CID 174748782) is ditert-butyl 2,2-dipropylpropanedioate.
What is the SMILES notation for ditert-butyl 2,2-dipropylpropanedioate?
The canonical SMILES for ditert-butyl 2,2-dipropylpropanedioate is CCCC(CCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,2-dipropylpropanedioate?
The InChIKey is RRSOPEZNCGKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-9-11-17(12-10-2,13(18)20-15(3,4)5)14(19)21-16(6,7)8/h9-12H2,1-8H3.
What are the key properties of ditert-butyl 2,2-dipropylpropanedioate?
ditert-butyl 2,2-dipropylpropanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,2-dipropylpropanedioate is sourced from PubChem (CID 174748782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).