(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid

C31H44O3 — CID 20839692

IUPAC(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
SMILESC#CC(O)/C=C/CCCCCC#CC/C=C/CCCCCCCCCCC/C=C/C#CC(=O)O
InChIInChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6+,25-23+,28-26+
InChIKeyACNZSZPAYNDIRJ-JRIXQUPMSA-N
MW464.69 g/mol
LogP7.37
Rot. Bonds19

About (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid

(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid (PubChem CID 20839692) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid.

Molecular Properties

Compound Name(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
PubChem CID20839692
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
SMILESC#CC(O)/C=C/CCCCCC#CC/C=C/CCCCCCCCCCC/C=C/C#CC(=O)O
InChIInChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6+,25-23+,28-26+
InChIKeyACNZSZPAYNDIRJ-JRIXQUPMSA-N
XLogP7.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 163110324
(16Z,27E)-29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 171119949
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
pentatriaconta-17,31-dien-2,4,19,34-tetrayne-1,6,33-triol
CID 163107012

Frequently Asked Questions

What is the IUPAC name of (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid?
The IUPAC name of (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid (CID 20839692) is (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid.
What is the SMILES notation for (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid?
The canonical SMILES for (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid is C#CC(O)/C=C/CCCCCC#CC/C=C/CCCCCCCCCCC/C=C/C#CC(=O)O.
What is the InChIKey of (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid?
The InChIKey is ACNZSZPAYNDIRJ-JRIXQUPMSA-N. The full InChI is InChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6+,25-23+,28-26+.
What are the key properties of (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid?
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid has a molecular weight of 464.69 g/mol, XLogP of 7.37, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid is sourced from PubChem (CID 20839692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).