didodecyl (2S,3S)-2,3-dihydroxybutanedioate

C28H54O6 — CID 95239962

IUPACdidodecyl (2S,3S)-2,3-dihydroxybutanedioate
SMILESCCCCCCCCCCCCOC(=O)[C@@H](O)[C@H](O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-27(31)25(29)26(30)28(32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m0/s1
InChIKeyXDQOYCJMMFRBQS-UIOOFZCWSA-N
MW486.73 g/mol
LogP6.64
Rot. Bonds25

About didodecyl (2S,3S)-2,3-dihydroxybutanedioate

didodecyl (2S,3S)-2,3-dihydroxybutanedioate (PubChem CID 95239962) has the molecular formula C28H54O6 and a molecular weight of 486.73 g/mol. Its IUPAC name is didodecyl (2S,3S)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedidodecyl (2S,3S)-2,3-dihydroxybutanedioate
PubChem CID95239962
Molecular FormulaC28H54O6
Molecular Weight486.73 g/mol
Exact Mass486.39
IUPAC Namedidodecyl (2S,3S)-2,3-dihydroxybutanedioate
SMILESCCCCCCCCCCCCOC(=O)[C@@H](O)[C@H](O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-27(31)25(29)26(30)28(32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m0/s1
InChIKeyXDQOYCJMMFRBQS-UIOOFZCWSA-N
XLogP6.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dihexyl 2,3-dihydroxybutanedioate
CID 13021195
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
tridecyl 2,3-dihydroxypropanoate
CID 141488973
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457

Frequently Asked Questions

What is the IUPAC name of didodecyl (2S,3S)-2,3-dihydroxybutanedioate?
The IUPAC name of didodecyl (2S,3S)-2,3-dihydroxybutanedioate (CID 95239962) is didodecyl (2S,3S)-2,3-dihydroxybutanedioate.
What is the SMILES notation for didodecyl (2S,3S)-2,3-dihydroxybutanedioate?
The canonical SMILES for didodecyl (2S,3S)-2,3-dihydroxybutanedioate is CCCCCCCCCCCCOC(=O)[C@@H](O)[C@H](O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl (2S,3S)-2,3-dihydroxybutanedioate?
The InChIKey is XDQOYCJMMFRBQS-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H54O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-27(31)25(29)26(30)28(32)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of didodecyl (2S,3S)-2,3-dihydroxybutanedioate?
didodecyl (2S,3S)-2,3-dihydroxybutanedioate has a molecular weight of 486.73 g/mol, XLogP of 6.64, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl (2S,3S)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 95239962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).