butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol

C12H28O6 — CID 89438712

IUPACbutane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol
SMILESCC(O)C(C)O.O/C=C/CCO.OCCCCO
InChIInChI=1S/2C4H10O2.C4H8O2/c1-3(5)4(2)6;2*5-3-1-2-4-6/h3-6H,1-2H3;5-6H,1-4H2;1,3,5-6H,2,4H2/b;;3-1+
InChIKeyCUCHSHREFLPJMD-SPVMYEQLSA-N
MW268.35 g/mol
LogP-0.06
Rot. Bonds6

About butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol

butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol (PubChem CID 89438712) has the molecular formula C12H28O6 and a molecular weight of 268.35 g/mol. Its IUPAC name is butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol.

Molecular Properties

Compound Namebutane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol
PubChem CID89438712
Molecular FormulaC12H28O6
Molecular Weight268.35 g/mol
Exact Mass268.19
IUPAC Namebutane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol
SMILESCC(O)C(C)O.O/C=C/CCO.OCCCCO
InChIInChI=1S/2C4H10O2.C4H8O2/c1-3(5)4(2)6;2*5-3-1-2-4-6/h3-6H,1-2H3;5-6H,1-4H2;1,3,5-6H,2,4H2/b;;3-1+
InChIKeyCUCHSHREFLPJMD-SPVMYEQLSA-N
XLogP-0.06
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

(E)-hexadec-1-ene-1,16-diol
CID 57427575
heptadec-1-ene-1,17-diol
CID 142730253
acetic acid;but-1-ene-1,4-diol
CID 57358224
but-1-ene-1,4-diol;but-2-en-1-ol
CID 158091498
sodium;(E)-hept-1-ene-1,7-diol;hydride
CID 174548415
(7S)-6-methyloct-3-ene-1,7-diol
CID 90781345
hexane-1,6-diol;pentane-2,3,4-triol
CID 126739216
(Z)-6-methylhept-4-en-1-ol
CID 13494537
(E)-hex-3-ene-2,5-diol;octane-1,8-diol
CID 18968496
(Z)-8-methylnon-3-en-1-ol
CID 88790350
14-methylpentadec-1-en-1-ol
CID 87787742
7-methyloct-4-ene-1,6-diol
CID 57100736

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol?
The IUPAC name of butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol (CID 89438712) is butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol.
What is the SMILES notation for butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol?
The canonical SMILES for butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol is CC(O)C(C)O.O/C=C/CCO.OCCCCO.
What is the InChIKey of butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol?
The InChIKey is CUCHSHREFLPJMD-SPVMYEQLSA-N. The full InChI is InChI=1S/2C4H10O2.C4H8O2/c1-3(5)4(2)6;2*5-3-1-2-4-6/h3-6H,1-2H3;5-6H,1-4H2;1,3,5-6H,2,4H2/b;;3-1+.
What are the key properties of butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol?
butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol has a molecular weight of 268.35 g/mol, XLogP of -0.06, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol is sourced from PubChem (CID 89438712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).