pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid

C38H86O22 — CID 158862106

IUPACpentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
SMILESCCCCCCCCCC(CCCCCCC)C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C18H36O2.5C4H10O4/c1-3-5-7-9-10-12-14-16-17(18(19)20)15-13-11-8-6-4-2;5*5-1-3(7)4(8)2-6/h17H,3-16H2,1-2H3,(H,19,20);5*3-8H,1-2H2/t;5*3-,4+
InChIKeyJATYXITUSHLQOQ-QEMDMZNVSA-N
MW895.08 g/mol
LogP-5.35
Rot. Bonds30

About pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid

pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid (PubChem CID 158862106) has the molecular formula C38H86O22 and a molecular weight of 895.08 g/mol. Its IUPAC name is pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid.

Molecular Properties

Compound Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
PubChem CID158862106
Molecular FormulaC38H86O22
Molecular Weight895.08 g/mol
Exact Mass894.56
IUPAC Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
SMILESCCCCCCCCCC(CCCCCCC)C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C18H36O2.5C4H10O4/c1-3-5-7-9-10-12-14-16-17(18(19)20)15-13-11-8-6-4-2;5*5-1-3(7)4(8)2-6/h17H,3-16H2,1-2H3,(H,19,20);5*3-8H,1-2H2/t;5*3-,4+
InChIKeyJATYXITUSHLQOQ-QEMDMZNVSA-N
XLogP-5.35
TPSA441.90 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.08
LogP ≤ 5-5.35
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
(2S)-2-heptyldecanoic acid
CID 171991627
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid?
The IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid (CID 158862106) is pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid.
What is the SMILES notation for pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid?
The canonical SMILES for pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid is CCCCCCCCCC(CCCCCCC)C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid?
The InChIKey is JATYXITUSHLQOQ-QEMDMZNVSA-N. The full InChI is InChI=1S/C18H36O2.5C4H10O4/c1-3-5-7-9-10-12-14-16-17(18(19)20)15-13-11-8-6-4-2;5*5-1-3(7)4(8)2-6/h17H,3-16H2,1-2H3,(H,19,20);5*3-8H,1-2H2/t;5*3-,4+.
What are the key properties of pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid?
pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid has a molecular weight of 895.08 g/mol, XLogP of -5.35, 30 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid is sourced from PubChem (CID 158862106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).