tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

C22H38O14 — CID 175840392

IUPACtetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESC/C=C/C(=O)O.C/C=C/C(=O)O.C/C=C/C(=O)O.C/C=C/C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.4C4H6O2/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2-3-4(5)6/h3-12H,1-2H2;4*2-3H,1H3,(H,5,6)/b;4*3-2+/t3-,4+,5-,6-;;;;/m1..../s1
InChIKeyHYBHHFOFWKDYNC-GPURQVJVSA-N
MW526.53 g/mol
LogP-1.00
Rot. Bonds9

About tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (PubChem CID 175840392) has the molecular formula C22H38O14 and a molecular weight of 526.53 g/mol. Its IUPAC name is tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Nametetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
PubChem CID175840392
Molecular FormulaC22H38O14
Molecular Weight526.53 g/mol
Exact Mass526.23
IUPAC Nametetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESC/C=C/C(=O)O.C/C=C/C(=O)O.C/C=C/C(=O)O.C/C=C/C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.4C4H6O2/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2-3-4(5)6/h3-12H,1-2H2;4*2-3H,1H3,(H,5,6)/b;4*3-2+/t3-,4+,5-,6-;;;;/m1..../s1
InChIKeyHYBHHFOFWKDYNC-GPURQVJVSA-N
XLogP-1.00
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 5-1.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 155146670
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
CID 175030323
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid
CID 175332080
(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 155146644
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
CID 88724547
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438

Frequently Asked Questions

What is the IUPAC name of tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CID 175840392) is tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is C/C=C/C(=O)O.C/C=C/C(=O)O.C/C=C/C(=O)O.C/C=C/C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is HYBHHFOFWKDYNC-GPURQVJVSA-N. The full InChI is InChI=1S/C6H14O6.4C4H6O2/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2-3-4(5)6/h3-12H,1-2H2;4*2-3H,1H3,(H,5,6)/b;4*3-2+/t3-,4+,5-,6-;;;;/m1..../s1.
What are the key properties of tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol?
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 526.53 g/mol, XLogP of -1.00, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 175840392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).