acetic acid;buta-1,3-diene-1,1-diol

C6H10O4 — CID 174422990

IUPACacetic acid;buta-1,3-diene-1,1-diol
SMILESC=CC=C(O)O.CC(=O)O
InChIInChI=1S/C4H6O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h2-3,5-6H,1H2;1H3,(H,3,4)
InChIKeyVJKNZEROZKHSFH-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.22
Rot. Bonds1

About acetic acid;buta-1,3-diene-1,1-diol

acetic acid;buta-1,3-diene-1,1-diol (PubChem CID 174422990) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is acetic acid;buta-1,3-diene-1,1-diol.

Molecular Properties

Compound Nameacetic acid;buta-1,3-diene-1,1-diol
PubChem CID174422990
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Nameacetic acid;buta-1,3-diene-1,1-diol
SMILESC=CC=C(O)O.CC(=O)O
InChIInChI=1S/C4H6O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h2-3,5-6H,1H2;1H3,(H,3,4)
InChIKeyVJKNZEROZKHSFH-UHFFFAOYSA-N
XLogP1.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tin(II)acetate
CID 87063833
acetic acid;carbonic acid;prop-1-ene
CID 87718804
acetic acid;ethenethiol
CID 158183223
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
N-[(1E)-1-hydroxybuta-1,3-dienyl]acetamide
CID 89197729
acetic acid;chloroethene;ethene
CID 88762301
acetic acid;2-methylbuta-1,3-diene
CID 162329319
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
acetic acid;ethene
CID 172797220
acetic acid
CID 158444727
(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
CID 142088410
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246

Frequently Asked Questions

What is the IUPAC name of acetic acid;buta-1,3-diene-1,1-diol?
The IUPAC name of acetic acid;buta-1,3-diene-1,1-diol (CID 174422990) is acetic acid;buta-1,3-diene-1,1-diol.
What is the SMILES notation for acetic acid;buta-1,3-diene-1,1-diol?
The canonical SMILES for acetic acid;buta-1,3-diene-1,1-diol is C=CC=C(O)O.CC(=O)O.
What is the InChIKey of acetic acid;buta-1,3-diene-1,1-diol?
The InChIKey is VJKNZEROZKHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h2-3,5-6H,1H2;1H3,(H,3,4).
What are the key properties of acetic acid;buta-1,3-diene-1,1-diol?
acetic acid;buta-1,3-diene-1,1-diol has a molecular weight of 146.14 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;buta-1,3-diene-1,1-diol is sourced from PubChem (CID 174422990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).