3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate

C10H20O6 — CID 123772719

IUPAC3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate
SMILESCCC(CO)(CO)C(=O)OCCC(O)CO
InChIInChI=1S/C10H20O6/c1-2-10(6-12,7-13)9(15)16-4-3-8(14)5-11/h8,11-14H,2-7H2,1H3
InChIKeySUTRZSCHORTVTM-UHFFFAOYSA-N
MW236.26 g/mol
LogP-1.35
Rot. Bonds8

About 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate

3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate (PubChem CID 123772719) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Name3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate
PubChem CID123772719
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate
SMILESCCC(CO)(CO)C(=O)OCCC(O)CO
InChIInChI=1S/C10H20O6/c1-2-10(6-12,7-13)9(15)16-4-3-8(14)5-11/h8,11-14H,2-7H2,1H3
InChIKeySUTRZSCHORTVTM-UHFFFAOYSA-N
XLogP-1.35
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
CID 175166469
[(3R)-3,4-dihydroxybutyl] hydrogen carbonate
CID 89400278
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
3-(3,4-dihydroxybutoxy)but-3-en-2-one
CID 141499432
2-(ethenoxymethylamino)ethyl 2,2-bis(hydroxymethyl)butanoate
CID 20751105
2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
CID 166709256
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
(2-heptadecoxy-2-oxoethyl) 2,2-bis(hydroxymethyl)butanoate
CID 90164663
bis(3,6-dihydroxyoctyl) carbonate
CID 146442796
1,7-diisocyanatoheptane;2-methoxyethyl 2,2-bis(hydroxymethyl)butanoate
CID 159535711

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate?
The IUPAC name of 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate (CID 123772719) is 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate.
What is the SMILES notation for 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate?
The canonical SMILES for 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate is CCC(CO)(CO)C(=O)OCCC(O)CO.
What is the InChIKey of 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate?
The InChIKey is SUTRZSCHORTVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6/c1-2-10(6-12,7-13)9(15)16-4-3-8(14)5-11/h8,11-14H,2-7H2,1H3.
What are the key properties of 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate?
3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 236.26 g/mol, XLogP of -1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 123772719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).