6,35-dihydroxypentatriaconta-2,4-dienoic acid

C35H66O4 — CID 138677863

IUPAC6,35-dihydroxypentatriaconta-2,4-dienoic acid
SMILESO=C(O)C=CC=CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C35H66O4/c36-33-29-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-30-34(37)31-27-28-32-35(38)39/h27-28,31-32,34,36-37H,1-26,29-30,33H2,(H,38,39)
InChIKeyIAXZGLCQGZRKTP-UHFFFAOYSA-N
MW550.91 g/mol
LogP10.46
Rot. Bonds32

About 6,35-dihydroxypentatriaconta-2,4-dienoic acid

6,35-dihydroxypentatriaconta-2,4-dienoic acid (PubChem CID 138677863) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is 6,35-dihydroxypentatriaconta-2,4-dienoic acid.

Molecular Properties

Compound Name6,35-dihydroxypentatriaconta-2,4-dienoic acid
PubChem CID138677863
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Name6,35-dihydroxypentatriaconta-2,4-dienoic acid
SMILESO=C(O)C=CC=CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C35H66O4/c36-33-29-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-30-34(37)31-27-28-32-35(38)39/h27-28,31-32,34,36-37H,1-26,29-30,33H2,(H,38,39)
InChIKeyIAXZGLCQGZRKTP-UHFFFAOYSA-N
XLogP10.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
(E)-7,10,18-trihydroxyoctadec-8-enoic acid
CID 146242215
(2E,4E,6Z,8E,10E,12E)-7,14-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 87235348
5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid
CID 162821776
(2Z,4E,6R,9R)-6,9-dihydroxydeca-2,4-dienoic acid
CID 139589661
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
4-hydroxyheptacos-2-enoic acid
CID 88698148
(18R)-12,18-dihydroxy-5-oxoicosa-2,6,8,10-tetraenoic acid
CID 91051958
(5S,6E,8E,10Z,12R,14E)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid
CID 124671169
6-methyltrideca-2,4-dienedioic acid
CID 175056311
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874

Frequently Asked Questions

What is the IUPAC name of 6,35-dihydroxypentatriaconta-2,4-dienoic acid?
The IUPAC name of 6,35-dihydroxypentatriaconta-2,4-dienoic acid (CID 138677863) is 6,35-dihydroxypentatriaconta-2,4-dienoic acid.
What is the SMILES notation for 6,35-dihydroxypentatriaconta-2,4-dienoic acid?
The canonical SMILES for 6,35-dihydroxypentatriaconta-2,4-dienoic acid is O=C(O)C=CC=CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 6,35-dihydroxypentatriaconta-2,4-dienoic acid?
The InChIKey is IAXZGLCQGZRKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O4/c36-33-29-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-30-34(37)31-27-28-32-35(38)39/h27-28,31-32,34,36-37H,1-26,29-30,33H2,(H,38,39).
What are the key properties of 6,35-dihydroxypentatriaconta-2,4-dienoic acid?
6,35-dihydroxypentatriaconta-2,4-dienoic acid has a molecular weight of 550.91 g/mol, XLogP of 10.46, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,35-dihydroxypentatriaconta-2,4-dienoic acid is sourced from PubChem (CID 138677863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).