3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol

C28H54O5 — CID 87991332

IUPAC3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
SMILESCCCCCCCCCC=CC(OC(C=CCCCCCCCCC)C(O)CO)C(O)CO
InChIInChI=1S/C28H54O5/c1-3-5-7-9-11-13-15-17-19-21-27(25(31)23-29)33-28(26(32)24-30)22-20-18-16-14-12-10-8-6-4-2/h19-22,25-32H,3-18,23-24H2,1-2H3
InChIKeyWPDQJMJDDPZDFS-UHFFFAOYSA-N
MW470.74 g/mol
LogP5.84
Rot. Bonds24

About 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol

3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol (PubChem CID 87991332) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol.

Molecular Properties

Compound Name3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
PubChem CID87991332
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
SMILESCCCCCCCCCC=CC(OC(C=CCCCCCCCCC)C(O)CO)C(O)CO
InChIInChI=1S/C28H54O5/c1-3-5-7-9-11-13-15-17-19-21-27(25(31)23-29)33-28(26(32)24-30)22-20-18-16-14-12-10-8-6-4-2/h19-22,25-32H,3-18,23-24H2,1-2H3
InChIKeyWPDQJMJDDPZDFS-UHFFFAOYSA-N
XLogP5.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxyundeca-4,6-dien-3-yloxy)undeca-4,6-diene-1,2-diol
CID 88501623
(E,2R,3R,4R)-octadec-5-ene-1,2,3,4-tetrol
CID 102459917
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
undec-3-en-2-ol
CID 174515693
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
CID 126961029
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
CID 173349308
(Z,2R)-non-3-en-2-ol
CID 11040800
(E,2S,3S)-3-methylundec-4-en-2-ol
CID 10465011

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol?
The IUPAC name of 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol (CID 87991332) is 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol.
What is the SMILES notation for 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol?
The canonical SMILES for 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol is CCCCCCCCCC=CC(OC(C=CCCCCCCCCC)C(O)CO)C(O)CO.
What is the InChIKey of 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol?
The InChIKey is WPDQJMJDDPZDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-3-5-7-9-11-13-15-17-19-21-27(25(31)23-29)33-28(26(32)24-30)22-20-18-16-14-12-10-8-6-4-2/h19-22,25-32H,3-18,23-24H2,1-2H3.
What are the key properties of 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol?
3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol has a molecular weight of 470.74 g/mol, XLogP of 5.84, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol is sourced from PubChem (CID 87991332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).