acetic acid;(E)-but-1-en-1-ol

C6H12O3 — CID 169488474

IUPACacetic acid;(E)-but-1-en-1-ol
SMILESCC(=O)O.CC/C=C/O
InChIInChI=1S/C4H8O.C2H4O2/c1-2-3-4-5;1-2(3)4/h3-5H,2H2,1H3;1H3,(H,3,4)/b4-3+;
InChIKeyFLQCTKLICQRZSF-BJILWQEISA-N
MW132.16 g/mol
LogP1.56
Rot. Bonds1

About acetic acid;(E)-but-1-en-1-ol

acetic acid;(E)-but-1-en-1-ol (PubChem CID 169488474) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is acetic acid;(E)-but-1-en-1-ol.

Molecular Properties

Compound Nameacetic acid;(E)-but-1-en-1-ol
PubChem CID169488474
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nameacetic acid;(E)-but-1-en-1-ol
SMILESCC(=O)O.CC/C=C/O
InChIInChI=1S/C4H8O.C2H4O2/c1-2-3-4-5;1-2(3)4/h3-5H,2H2,1H3;1H3,(H,3,4)/b4-3+;
InChIKeyFLQCTKLICQRZSF-BJILWQEISA-N
XLogP1.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.56
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

acetic acid;(Z)-hex-3-ene
CID 87142970
(E)-pent-2-enoic acid
CID 638122
acetic acid;but-1-ene-1,4-diol
CID 57358224
acetic acid;hexadec-1-en-1-ol
CID 71357658
acetic acid;tetracos-1-en-1-ol
CID 71418206
pent-2-enoic acid;hydrochloride
CID 156883966
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
acetic acid;tetradeca-1,9-dien-1-ol
CID 175076065
acetic acid;propanal;hydrate
CID 160743945
carbamic acid;(Z)-hex-3-ene
CID 158256779
carbamic acid;hex-3-ene
CID 175321124
(Z)-hex-3-ene;propanoic acid
CID 174827236

Frequently Asked Questions

What is the IUPAC name of acetic acid;(E)-but-1-en-1-ol?
The IUPAC name of acetic acid;(E)-but-1-en-1-ol (CID 169488474) is acetic acid;(E)-but-1-en-1-ol.
What is the SMILES notation for acetic acid;(E)-but-1-en-1-ol?
The canonical SMILES for acetic acid;(E)-but-1-en-1-ol is CC(=O)O.CC/C=C/O.
What is the InChIKey of acetic acid;(E)-but-1-en-1-ol?
The InChIKey is FLQCTKLICQRZSF-BJILWQEISA-N. The full InChI is InChI=1S/C4H8O.C2H4O2/c1-2-3-4-5;1-2(3)4/h3-5H,2H2,1H3;1H3,(H,3,4)/b4-3+;.
What are the key properties of acetic acid;(E)-but-1-en-1-ol?
acetic acid;(E)-but-1-en-1-ol has a molecular weight of 132.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E)-but-1-en-1-ol is sourced from PubChem (CID 169488474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).