acetic acid;prop-1-en-1-ol

C5H10O3 — CID 71354158

IUPACacetic acid;prop-1-en-1-ol
SMILESCC(=O)O.CC=CO
InChIInChI=1S/C3H6O.C2H4O2/c1-2-3-4;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)
InChIKeyXQRZDJCVFPQWNP-UHFFFAOYSA-N
MW118.13 g/mol
LogP1.17
Rot. Bonds

About acetic acid;prop-1-en-1-ol

acetic acid;prop-1-en-1-ol (PubChem CID 71354158) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is acetic acid;prop-1-en-1-ol.

Molecular Properties

Compound Nameacetic acid;prop-1-en-1-ol
PubChem CID71354158
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Nameacetic acid;prop-1-en-1-ol
SMILESCC(=O)O.CC=CO
InChIInChI=1S/C3H6O.C2H4O2/c1-2-3-4;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)
InChIKeyXQRZDJCVFPQWNP-UHFFFAOYSA-N
XLogP1.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-prop-1-en-1-ol;urea
CID 87083567
acetic acid;2-methylbut-2-ene
CID 155128325
acetic acid;formic acid;hydrogen peroxide
CID 172718921
actinium;(E)-prop-1-en-1-ol
CID 59069824
acetic acid
CID 158444727
acetic acid;formic acid;hydrate
CID 158162755
(E)-prop-1-en-1-ol;[(E)-prop-1-enyl] acetate
CID 176895749
but-2-enoic acid;formic acid
CID 53399155
acetic acid;(E)-but-2-enal
CID 174970374
acetic acid;formic acid;methanamine
CID 174229487
acetic acid;carbonic acid;prop-1-ene
CID 87718804
acetic acid;formic acid;methanol;hydrate
CID 162111021

Frequently Asked Questions

What is the IUPAC name of acetic acid;prop-1-en-1-ol?
The IUPAC name of acetic acid;prop-1-en-1-ol (CID 71354158) is acetic acid;prop-1-en-1-ol.
What is the SMILES notation for acetic acid;prop-1-en-1-ol?
The canonical SMILES for acetic acid;prop-1-en-1-ol is CC(=O)O.CC=CO.
What is the InChIKey of acetic acid;prop-1-en-1-ol?
The InChIKey is XQRZDJCVFPQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H4O2/c1-2-3-4;1-2(3)4/h2-4H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;prop-1-en-1-ol?
acetic acid;prop-1-en-1-ol has a molecular weight of 118.13 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;prop-1-en-1-ol is sourced from PubChem (CID 71354158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).