bis(3-methylbutyl) 2-hydroxybutanedioate

C14H26O5 — CID 10308226

IUPACbis(3-methylbutyl) 2-hydroxybutanedioate
SMILESCC(C)CCOC(=O)CC(O)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O5/c1-10(2)5-7-18-13(16)9-12(15)14(17)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyFNQVCKJDSDFDTE-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.92
Rot. Bonds9

About bis(3-methylbutyl) 2-hydroxybutanedioate

bis(3-methylbutyl) 2-hydroxybutanedioate (PubChem CID 10308226) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-hydroxybutanedioate
PubChem CID10308226
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namebis(3-methylbutyl) 2-hydroxybutanedioate
SMILESCC(C)CCOC(=O)CC(O)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O5/c1-10(2)5-7-18-13(16)9-12(15)14(17)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyFNQVCKJDSDFDTE-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
CID 175257594
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
CID 175727196
CID 172702360
CID 172702360
bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
CID 174957190
bis(3-methylbutyl) tetradecanedioate
CID 87116358
3-methylbutyl 2-propan-2-yloxyacetate
CID 59502419
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 21028529

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-hydroxybutanedioate?
The IUPAC name of bis(3-methylbutyl) 2-hydroxybutanedioate (CID 10308226) is bis(3-methylbutyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-hydroxybutanedioate is CC(C)CCOC(=O)CC(O)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-hydroxybutanedioate?
The InChIKey is FNQVCKJDSDFDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-10(2)5-7-18-13(16)9-12(15)14(17)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of bis(3-methylbutyl) 2-hydroxybutanedioate?
bis(3-methylbutyl) 2-hydroxybutanedioate has a molecular weight of 274.36 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-hydroxybutanedioate is sourced from PubChem (CID 10308226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).