acetic acid;but-1-ene

C6H12O2 — CID 88520349

IUPACacetic acid;but-1-ene
SMILESC=CCC.CC(=O)O
InChIInChI=1S/C4H8.C2H4O2/c1-3-4-2;1-2(3)4/h3H,1,4H2,2H3;1H3,(H,3,4)
InChIKeyDZUQMMBTRWSTJJ-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.67
Rot. Bonds1

About acetic acid;but-1-ene

acetic acid;but-1-ene (PubChem CID 88520349) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is acetic acid;but-1-ene.

Molecular Properties

Compound Nameacetic acid;but-1-ene
PubChem CID88520349
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameacetic acid;but-1-ene
SMILESC=CCC.CC(=O)O
InChIInChI=1S/C4H8.C2H4O2/c1-3-4-2;1-2(3)4/h3H,1,4H2,2H3;1H3,(H,3,4)
InChIKeyDZUQMMBTRWSTJJ-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
but-1-ene;urea
CID 87757370
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
acetic acid;(Z)-hex-3-ene
CID 87142970
acetic acid;2-methylbuta-1,3-diene
CID 162329319
but-1-ene;propane;propan-2-imine
CID 142132496
but-1-ene;bis(carbamothioic S-acid)
CID 87966489
but-1-ene;dihydrofluoride
CID 175726295
but-1-ene;ethene
CID 19017343
but-1-ene;2-methylbut-1-ene
CID 90770104
acetic acid;propanal;hydrate
CID 160743945
butane;but-1-ene;2-methylprop-1-ene
CID 158176864

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-1-ene?
The IUPAC name of acetic acid;but-1-ene (CID 88520349) is acetic acid;but-1-ene.
What is the SMILES notation for acetic acid;but-1-ene?
The canonical SMILES for acetic acid;but-1-ene is C=CCC.CC(=O)O.
What is the InChIKey of acetic acid;but-1-ene?
The InChIKey is DZUQMMBTRWSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C2H4O2/c1-3-4-2;1-2(3)4/h3H,1,4H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;but-1-ene?
acetic acid;but-1-ene has a molecular weight of 116.16 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-1-ene is sourced from PubChem (CID 88520349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).