buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol

C12H24O3 — CID 157123316

IUPACbuta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
SMILESC=CC(C)O.C=CC=C.CC(O)C(C)O
InChIInChI=1S/C4H10O2.C4H8O.C4H6/c1-3(5)4(2)6;1-3-4(2)5;1-3-4-2/h3-6H,1-2H3;3-5H,1H2,2H3;3-4H,1-2H2
InChIKeyAIFOWXYKHVEQOY-UHFFFAOYSA-N
MW216.32 g/mol
LogP1.66
Rot. Bonds3

About buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol

buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol (PubChem CID 157123316) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol.

Molecular Properties

Compound Namebuta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
PubChem CID157123316
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namebuta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
SMILESC=CC(C)O.C=CC=C.CC(O)C(C)O
InChIInChI=1S/C4H10O2.C4H8O.C4H6/c1-3(5)4(2)6;1-3-4(2)5;1-3-4-2/h3-6H,1-2H3;3-5H,1H2,2H3;3-4H,1-2H2
InChIKeyAIFOWXYKHVEQOY-UHFFFAOYSA-N
XLogP1.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;but-3-en-2-ol;ethane;ethene;prop-1-ene
CID 143333255
buta-1,3-diene;2-methylpropane
CID 161376198
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
3-methylbut-1-ene;hydrobromide
CID 158395600
(2S,3R)-3-aminopent-4-en-2-ol
CID 131375579
methane;methanol;3-methylbut-1-ene;2-methylpropane
CID 160799549
butane-2,3-diol;propan-2-ol
CID 88653918
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
CID 100972297
(2R,3S)-3-methoxypent-4-en-2-ol
CID 12755461
methanamine;3-methylbut-1-ene
CID 161011072
ethane;ethene;3-methylbut-1-ene
CID 145381296
4-hydroxypent-1-en-3-yl acetate
CID 130149697

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol?
The IUPAC name of buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol (CID 157123316) is buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol.
What is the SMILES notation for buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol?
The canonical SMILES for buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol is C=CC(C)O.C=CC=C.CC(O)C(C)O.
What is the InChIKey of buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol?
The InChIKey is AIFOWXYKHVEQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O.C4H6/c1-3(5)4(2)6;1-3-4(2)5;1-3-4-2/h3-6H,1-2H3;3-5H,1H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol?
buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol has a molecular weight of 216.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol is sourced from PubChem (CID 157123316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).