(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid

C42H78O6 — CID 54536675

IUPAC(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
SMILESO=C(O)CCCCCCCC=CC[C@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C42H78O6/c43-39(35-29-23-17-11-13-19-25-31-37-41(45)46)33-27-21-15-9-7-5-3-1-2-4-6-8-10-16-22-28-34-40(44)36-30-24-18-12-14-20-26-32-38-42(47)48/h23-24,29-30,39-40,43-44H,1-22,25-28,31-38H2,(H,45,46)(H,47,48)/t39-,40-/m1/s1
InChIKeyZAGQFSUCMJKPCO-XRSDMRJBSA-N
MW679.08 g/mol
LogP12.25
Rot. Bonds39

About (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid

(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid (PubChem CID 54536675) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid.

Molecular Properties

Compound Name(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
PubChem CID54536675
Molecular FormulaC42H78O6
Molecular Weight679.08 g/mol
Exact Mass678.58
IUPAC Name(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
SMILESO=C(O)CCCCCCCC=CC[C@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C42H78O6/c43-39(35-29-23-17-11-13-19-25-31-37-41(45)46)33-27-21-15-9-7-5-3-1-2-4-6-8-10-16-22-28-34-40(44)36-30-24-18-12-14-20-26-32-38-42(47)48/h23-24,29-30,39-40,43-44H,1-22,25-28,31-38H2,(H,45,46)(H,47,48)/t39-,40-/m1/s1
InChIKeyZAGQFSUCMJKPCO-XRSDMRJBSA-N
XLogP12.25
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.08
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
CID 58271397
CID 58271397
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
11-hydroxyheptadec-13-enoic acid
CID 169277331
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174

Frequently Asked Questions

What is the IUPAC name of (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid?
The IUPAC name of (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid (CID 54536675) is (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid.
What is the SMILES notation for (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid?
The canonical SMILES for (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid is O=C(O)CCCCCCCC=CC[C@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O.
What is the InChIKey of (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid?
The InChIKey is ZAGQFSUCMJKPCO-XRSDMRJBSA-N. The full InChI is InChI=1S/C42H78O6/c43-39(35-29-23-17-11-13-19-25-31-37-41(45)46)33-27-21-15-9-7-5-3-1-2-4-6-8-10-16-22-28-34-40(44)36-30-24-18-12-14-20-26-32-38-42(47)48/h23-24,29-30,39-40,43-44H,1-22,25-28,31-38H2,(H,45,46)(H,47,48)/t39-,40-/m1/s1.
What are the key properties of (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid?
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid has a molecular weight of 679.08 g/mol, XLogP of 12.25, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid is sourced from PubChem (CID 54536675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).