7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol

C28H54O9 — CID 57175199

IUPAC7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol
SMILESOCCCCCC(O)C=C(OC(=CC(O)CCCCCO)C(O)CCCCCO)C(O)CCCCCO
InChIInChI=1S/C28H54O9/c29-17-9-1-5-13-23(33)21-27(25(35)15-7-3-11-19-31)37-28(26(36)16-8-4-12-20-32)22-24(34)14-6-2-10-18-30/h21-26,29-36H,1-20H2
InChIKeyNQLXYDOVXAYHSW-UHFFFAOYSA-N
MW534.73 g/mol
LogP2.43
Rot. Bonds26

About 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol

7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol (PubChem CID 57175199) has the molecular formula C28H54O9 and a molecular weight of 534.73 g/mol. Its IUPAC name is 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol.

Molecular Properties

Compound Name7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol
PubChem CID57175199
Molecular FormulaC28H54O9
Molecular Weight534.73 g/mol
Exact Mass534.38
IUPAC Name7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol
SMILESOCCCCCC(O)C=C(OC(=CC(O)CCCCCO)C(O)CCCCCO)C(O)CCCCCO
InChIInChI=1S/C28H54O9/c29-17-9-1-5-13-23(33)21-27(25(35)15-7-3-11-19-31)37-28(26(36)16-8-4-12-20-32)22-24(34)14-6-2-10-18-30/h21-26,29-36H,1-20H2
InChIKeyNQLXYDOVXAYHSW-UHFFFAOYSA-N
XLogP2.43
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 52.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
2-methylprop-2-enoyl 4,10-dihydroxy-2-methyldec-2-enoate
CID 174767128
tridecane-1,4,5,13-tetrol
CID 57164237
hept-6-ene-1,5-diol
CID 13479548
2,10-dihydroxydecanoic acid
CID 23158566
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
sodium;hydride;8-methylnonan-1-ol
CID 175362951
nonane-1,2,3,9-tetrol
CID 87488161

Frequently Asked Questions

What is the IUPAC name of 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol?
The IUPAC name of 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol (CID 57175199) is 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol.
What is the SMILES notation for 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol?
The canonical SMILES for 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol is OCCCCCC(O)C=C(OC(=CC(O)CCCCCO)C(O)CCCCCO)C(O)CCCCCO.
What is the InChIKey of 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol?
The InChIKey is NQLXYDOVXAYHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O9/c29-17-9-1-5-13-23(33)21-27(25(35)15-7-3-11-19-31)37-28(26(36)16-8-4-12-20-32)22-24(34)14-6-2-10-18-30/h21-26,29-36H,1-20H2.
What are the key properties of 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol?
7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol has a molecular weight of 534.73 g/mol, XLogP of 2.43, 26 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,6,9,14-tetrahydroxytetradec-7-en-7-yloxy)tetradec-7-ene-1,6,9,14-tetrol is sourced from PubChem (CID 57175199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).