(E)-octacos-10-ene-1,12-diol

C28H56O2 — CID 131752969

IUPAC(E)-octacos-10-ene-1,12-diol
SMILESCCCCCCCCCCCCCCCCC(O)/C=C/CCCCCCCCCO
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+
InChIKeyAPNXBSZKFIAFGU-WNAAXNPUSA-N
MW424.75 g/mol
LogP8.89
Rot. Bonds25

About (E)-octacos-10-ene-1,12-diol

(E)-octacos-10-ene-1,12-diol (PubChem CID 131752969) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is (E)-octacos-10-ene-1,12-diol.

Molecular Properties

Compound Name(E)-octacos-10-ene-1,12-diol
PubChem CID131752969
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name(E)-octacos-10-ene-1,12-diol
SMILESCCCCCCCCCCCCCCCCC(O)/C=C/CCCCCCCCCO
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+
InChIKeyAPNXBSZKFIAFGU-WNAAXNPUSA-N
XLogP8.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-octacos-10-ene-1,12-diol?
The IUPAC name of (E)-octacos-10-ene-1,12-diol (CID 131752969) is (E)-octacos-10-ene-1,12-diol.
What is the SMILES notation for (E)-octacos-10-ene-1,12-diol?
The canonical SMILES for (E)-octacos-10-ene-1,12-diol is CCCCCCCCCCCCCCCCC(O)/C=C/CCCCCCCCCO.
What is the InChIKey of (E)-octacos-10-ene-1,12-diol?
The InChIKey is APNXBSZKFIAFGU-WNAAXNPUSA-N. The full InChI is InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+.
What are the key properties of (E)-octacos-10-ene-1,12-diol?
(E)-octacos-10-ene-1,12-diol has a molecular weight of 424.75 g/mol, XLogP of 8.89, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octacos-10-ene-1,12-diol is sourced from PubChem (CID 131752969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).