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

C21H34O3 — CID 23389326

IUPAC(8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
SMILESCCCCCC/C=C/C=C/C=C/C=C/C(O)C(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+
InChIKeySFCHMJLCDVVRDI-XOGMYUPCSA-N
MW334.50 g/mol
LogP4.66
Rot. Bonds14

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

(8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one (PubChem CID 23389326) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
PubChem CID23389326
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one
SMILESCCCCCC/C=C/C=C/C=C/C=C/C(O)C(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+
InChIKeySFCHMJLCDVVRDI-XOGMYUPCSA-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'}

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Related Compounds

methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
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CID 90307096
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
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(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one
CID 88909320
nonadeca-9,11-dien-2-one
CID 76564066
nonadeca-11,13-dien-2-one
CID 72744637
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868

Frequently Asked Questions

What is the IUPAC name of (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The IUPAC name of (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one (CID 23389326) is (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one.
What is the SMILES notation for (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The canonical SMILES for (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one is CCCCCC/C=C/C=C/C=C/C=C/C(O)C(O)CCCC(C)=O.
What is the InChIKey of (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
The InChIKey is SFCHMJLCDVVRDI-XOGMYUPCSA-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+.
What are the key properties of (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one?
(8E,10E,12E,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 (8E,10E,12E,14E)-6,7-dihydroxyhenicosa-8,10,12,14-tetraen-2-one is sourced from PubChem (CID 23389326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).