3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol

C22H38O5 — CID 88501623

IUPAC3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol
SMILESCCCCC=CC=CC(OC(C=CC=CCCCC)C(O)CO)C(O)CO
InChIInChI=1S/C22H38O5/c1-3-5-7-9-11-13-15-21(19(25)17-23)27-22(20(26)18-24)16-14-12-10-8-6-4-2/h9-16,19-26H,3-8,17-18H2,1-2H3
InChIKeyBANMOZZOFIDIQI-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.05
Rot. Bonds16

About 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol

3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol (PubChem CID 88501623) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol.

Molecular Properties

Compound Name3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol
PubChem CID88501623
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol
SMILESCCCCC=CC=CC(OC(C=CC=CCCCC)C(O)CO)C(O)CO
InChIInChI=1S/C22H38O5/c1-3-5-7-9-11-13-15-21(19(25)17-23)27-22(20(26)18-24)16-14-12-10-8-6-4-2/h9-16,19-26H,3-8,17-18H2,1-2H3
InChIKeyBANMOZZOFIDIQI-UHFFFAOYSA-N
XLogP3.05
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
CID 87991332
(5E,7E)-dodeca-2,5,7-trien-4-ol
CID 86643741
(3E,5E)-deca-3,5-dien-1-ol
CID 118460601
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592
henicosa-2,4,6,8,10-pentaene-1,1-diol
CID 141316228
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376
(5Z,7Z)-dodeca-5,7-dien-1-ol
CID 5365645
tetradeca-7,9-dien-1-ol
CID 56637976
(4E,6Z)-hexadeca-4,6,11-trien-1-ol
CID 134533002
(E)-hept-2-ene-1,1-diol
CID 87660901
(1E)-octa-1,3-dien-1-ol
CID 154003406
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol?
The IUPAC name of 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol (CID 88501623) is 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol.
What is the SMILES notation for 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol?
The canonical SMILES for 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol is CCCCC=CC=CC(OC(C=CC=CCCCC)C(O)CO)C(O)CO.
What is the InChIKey of 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol?
The InChIKey is BANMOZZOFIDIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-5-7-9-11-13-15-21(19(25)17-23)27-22(20(26)18-24)16-14-12-10-8-6-4-2/h9-16,19-26H,3-8,17-18H2,1-2H3.
What are the key properties of 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol?
3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol has a molecular weight of 382.54 g/mol, XLogP of 3.05, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol is sourced from PubChem (CID 88501623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).