(6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one

C21H34O3 — CID 54302313

IUPAC(6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
SMILESCCCCCC/C=C/C=C\C=C\C=C\C(O)[C@@H](O)CCCC(C)=O
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)21(24)18-15-16-19(2)22/h8-14,17,20-21,23-24H,3-7,15-16,18H2,1-2H3/b9-8+,11-10-,13-12+,17-14+/t20?,21-/m0/s1
InChIKeySFCHMJLCDVVRDI-JABCSSBVSA-N
MW334.50 g/mol
LogP4.66
Rot. Bonds14

About (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one

(6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one (PubChem CID 54302313) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
PubChem CID54302313
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
SMILESCCCCCC/C=C/C=C\C=C\C=C\C(O)[C@@H](O)CCCC(C)=O
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)21(24)18-15-16-19(2)22/h8-14,17,20-21,23-24H,3-7,15-16,18H2,1-2H3/b9-8+,11-10-,13-12+,17-14+/t20?,21-/m0/s1
InChIKeySFCHMJLCDVVRDI-JABCSSBVSA-N
XLogP4.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one with MolForge

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Related Compounds

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CID 5280914
9(S)-Hode
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Lipoxin B4
CID 5280915
9-hydroxy-10E,12Z-octadecadienoic acid
CID 5282944
9,10,13-Trihydroxy-(E)-11-octadecenoic acid
CID 5282965
13-Hode
CID 5282947
9,12,13-Trihydroxy-10E-octadecenoic acid
CID 5282966
15-epi-Lipoxin A4
CID 9841438
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9R-Hode
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13-HOTrE
CID 10469728

Frequently Asked Questions

What is the IUPAC name of (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The IUPAC name of (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one (CID 54302313) is (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one.
What is the SMILES notation for (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The canonical SMILES for (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one is CCCCCC/C=C/C=C\C=C\C=C\C(O)[C@@H](O)CCCC(C)=O.
What is the InChIKey of (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The InChIKey is SFCHMJLCDVVRDI-JABCSSBVSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)21(24)18-15-16-19(2)22/h8-14,17,20-21,23-24H,3-7,15-16,18H2,1-2H3/b9-8+,11-10-,13-12+,17-14+/t20?,21-/m0/s1.
What are the key properties of (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
(6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one has a molecular weight of 334.50 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8E,10E,12Z,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one is sourced from PubChem (CID 54302313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).