1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate

C17H32O4 — CID 126725784

IUPAC1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
SMILESCCCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C17H32O4/c1-8-9-10-20-14(18)16(4,5)12-17(6,7)15(19)21-11-13(2)3/h13H,8-12H2,1-7H3
InChIKeyGHKLXTOKRAXYFH-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.97
Rot. Bonds9

About 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate

1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 126725784) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
PubChem CID126725784
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
SMILESCCCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C17H32O4/c1-8-9-10-20-14(18)16(4,5)12-17(6,7)15(19)21-11-13(2)3/h13H,8-12H2,1-7H3
InChIKeyGHKLXTOKRAXYFH-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
pentyl 2,2-dimethylbutanoate
CID 59940538
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
tridecyl 2,2-dimethylbutanoate
CID 59651442
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate (CID 126725784) is 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate is CCCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is GHKLXTOKRAXYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-8-9-10-20-14(18)16(4,5)12-17(6,7)15(19)21-11-13(2)3/h13H,8-12H2,1-7H3.
What are the key properties of 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate?
1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 300.44 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 126725784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).