(E)-hex-3-ene-2,5-diol;octane-1,8-diol

C14H30O4 — CID 18968496

IUPAC(E)-hex-3-ene-2,5-diol;octane-1,8-diol
SMILESCC(O)/C=C/C(C)O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.C6H12O2/c9-7-5-3-1-2-4-6-8-10;1-5(7)3-4-6(2)8/h9-10H,1-8H2;3-8H,1-2H3/b;4-3+
InChIKeyIMYIAOXBQFHXEF-SCBDLNNBSA-N
MW262.39 g/mol
LogP1.62
Rot. Bonds9

About (E)-hex-3-ene-2,5-diol;octane-1,8-diol

(E)-hex-3-ene-2,5-diol;octane-1,8-diol (PubChem CID 18968496) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is (E)-hex-3-ene-2,5-diol;octane-1,8-diol.

Molecular Properties

Compound Name(E)-hex-3-ene-2,5-diol;octane-1,8-diol
PubChem CID18968496
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name(E)-hex-3-ene-2,5-diol;octane-1,8-diol
SMILESCC(O)/C=C/C(C)O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.C6H12O2/c9-7-5-3-1-2-4-6-8-10;1-5(7)3-4-6(2)8/h9-10H,1-8H2;3-8H,1-2H3/b;4-3+
InChIKeyIMYIAOXBQFHXEF-SCBDLNNBSA-N
XLogP1.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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CID 161078039
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CID 157231119
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,6-diol;octane-1,8-diol
CID 21202869
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
pentadecane-1,15-diol
CID 518994
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508

Frequently Asked Questions

What is the IUPAC name of (E)-hex-3-ene-2,5-diol;octane-1,8-diol?
The IUPAC name of (E)-hex-3-ene-2,5-diol;octane-1,8-diol (CID 18968496) is (E)-hex-3-ene-2,5-diol;octane-1,8-diol.
What is the SMILES notation for (E)-hex-3-ene-2,5-diol;octane-1,8-diol?
The canonical SMILES for (E)-hex-3-ene-2,5-diol;octane-1,8-diol is CC(O)/C=C/C(C)O.OCCCCCCCCO.
What is the InChIKey of (E)-hex-3-ene-2,5-diol;octane-1,8-diol?
The InChIKey is IMYIAOXBQFHXEF-SCBDLNNBSA-N. The full InChI is InChI=1S/C8H18O2.C6H12O2/c9-7-5-3-1-2-4-6-8-10;1-5(7)3-4-6(2)8/h9-10H,1-8H2;3-8H,1-2H3/b;4-3+.
What are the key properties of (E)-hex-3-ene-2,5-diol;octane-1,8-diol?
(E)-hex-3-ene-2,5-diol;octane-1,8-diol has a molecular weight of 262.39 g/mol, XLogP of 1.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hex-3-ene-2,5-diol;octane-1,8-diol is sourced from PubChem (CID 18968496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).