ditert-butyl 2-methyl-5-propylhexanedioate

C18H34O4 — CID 175603524

IUPACditert-butyl 2-methyl-5-propylhexanedioate
SMILESCCCC(CCC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-10-14(16(20)22-18(6,7)8)12-11-13(2)15(19)21-17(3,4)5/h13-14H,9-12H2,1-8H3
InChIKeyUAWLOJIWAJKJPJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.50
Rot. Bonds7

About ditert-butyl 2-methyl-5-propylhexanedioate

ditert-butyl 2-methyl-5-propylhexanedioate (PubChem CID 175603524) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is ditert-butyl 2-methyl-5-propylhexanedioate.

Molecular Properties

Compound Nameditert-butyl 2-methyl-5-propylhexanedioate
PubChem CID175603524
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Nameditert-butyl 2-methyl-5-propylhexanedioate
SMILESCCCC(CCC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34O4/c1-9-10-14(16(20)22-18(6,7)8)12-11-13(2)15(19)21-17(3,4)5/h13-14H,9-12H2,1-8H3
InChIKeyUAWLOJIWAJKJPJ-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-(aminomethyl)-5-methyloctanoate
CID 154249144
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
tert-butyl 2-propylnon-7-enoate
CID 175432336
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methyl-5-propylhexanedioate?
The IUPAC name of ditert-butyl 2-methyl-5-propylhexanedioate (CID 175603524) is ditert-butyl 2-methyl-5-propylhexanedioate.
What is the SMILES notation for ditert-butyl 2-methyl-5-propylhexanedioate?
The canonical SMILES for ditert-butyl 2-methyl-5-propylhexanedioate is CCCC(CCC(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methyl-5-propylhexanedioate?
The InChIKey is UAWLOJIWAJKJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-9-10-14(16(20)22-18(6,7)8)12-11-13(2)15(19)21-17(3,4)5/h13-14H,9-12H2,1-8H3.
What are the key properties of ditert-butyl 2-methyl-5-propylhexanedioate?
ditert-butyl 2-methyl-5-propylhexanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methyl-5-propylhexanedioate is sourced from PubChem (CID 175603524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).