4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid

C18H34O8 — CID 91273164

IUPAC4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid
SMILESO=C(O)C(O)CC(CCCCCCCCCC(O)CO)CC(O)C(=O)O
InChIInChI=1S/C18H34O8/c19-12-14(20)9-7-5-3-1-2-4-6-8-13(10-15(21)17(23)24)11-16(22)18(25)26/h13-16,19-22H,1-12H2,(H,23,24)(H,25,26)
InChIKeyXNURQVORMRNVHJ-UHFFFAOYSA-N
MW378.46 g/mol
LogP1.14
Rot. Bonds17

About 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid

4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid (PubChem CID 91273164) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid.

Molecular Properties

Compound Name4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid
PubChem CID91273164
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Name4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid
SMILESO=C(O)C(O)CC(CCCCCCCCCC(O)CO)CC(O)C(=O)O
InChIInChI=1S/C18H34O8/c19-12-14(20)9-7-5-3-1-2-4-6-8-13(10-15(21)17(23)24)11-16(22)18(25)26/h13-16,19-22H,1-12H2,(H,23,24)(H,25,26)
InChIKeyXNURQVORMRNVHJ-UHFFFAOYSA-N
XLogP1.14
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecane-1,2,11,12-tetrol
CID 71392430
18,19-dihydroxynonadecanoic acid
CID 87167042
carbonic acid;octane-1,2-diol
CID 87196944
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
phosphoric acid;2,4,5-trihydroxypentanoic acid
CID 175386641
2,5,16-trihydroxyhexadecanoic acid
CID 19591822
acetic acid;octane-1,2-diol
CID 71443933
ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
CID 88633395
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
2,10-dihydroxydecanoic acid
CID 23158566
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822

Frequently Asked Questions

What is the IUPAC name of 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid?
The IUPAC name of 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid (CID 91273164) is 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid.
What is the SMILES notation for 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid?
The canonical SMILES for 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid is O=C(O)C(O)CC(CCCCCCCCCC(O)CO)CC(O)C(=O)O.
What is the InChIKey of 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid?
The InChIKey is XNURQVORMRNVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8/c19-12-14(20)9-7-5-3-1-2-4-6-8-13(10-15(21)17(23)24)11-16(22)18(25)26/h13-16,19-22H,1-12H2,(H,23,24)(H,25,26).
What are the key properties of 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid?
4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid has a molecular weight of 378.46 g/mol, XLogP of 1.14, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,11-dihydroxyundecyl)-2,6-dihydroxyheptanedioic acid is sourced from PubChem (CID 91273164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).