acetic acid;2-methylprop-1-ene

C6H12O2 — CID 139328555

IUPACacetic acid;2-methylprop-1-ene
SMILESC=C(C)C.CC(=O)O
InChIInChI=1S/C4H8.C2H4O2/c1-4(2)3;1-2(3)4/h1H2,2-3H3;1H3,(H,3,4)
InChIKeyITEWADKLBZSOIN-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.67
Rot. Bonds

About acetic acid;2-methylprop-1-ene

acetic acid;2-methylprop-1-ene (PubChem CID 139328555) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is acetic acid;2-methylprop-1-ene.

Molecular Properties

Compound Nameacetic acid;2-methylprop-1-ene
PubChem CID139328555
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameacetic acid;2-methylprop-1-ene
SMILESC=C(C)C.CC(=O)O
InChIInChI=1S/C4H8.C2H4O2/c1-4(2)3;1-2(3)4/h1H2,2-3H3;1H3,(H,3,4)
InChIKeyITEWADKLBZSOIN-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
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

(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
acetic acid;ethene
CID 172797220
acetic acid
CID 158444727
acetic acid;2-methylprop-2-enoic acid
CID 21426946
acetic acid;formaldehyde;hydrate
CID 19350045
acetic acid;cadmium;2-methylprop-2-enoic acid
CID 88716408
acetic acid;ethane
CID 173226324
acetic acid;methanol
CID 173388753
acetic acid;stibane
CID 173054099
acetic acid;cobalt
CID 54602348
acetic acid;ethane
CID 173070051
acetic acid;tris(yttrium)
CID 59994727

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylprop-1-ene?
The IUPAC name of acetic acid;2-methylprop-1-ene (CID 139328555) is acetic acid;2-methylprop-1-ene.
What is the SMILES notation for acetic acid;2-methylprop-1-ene?
The canonical SMILES for acetic acid;2-methylprop-1-ene is C=C(C)C.CC(=O)O.
What is the InChIKey of acetic acid;2-methylprop-1-ene?
The InChIKey is ITEWADKLBZSOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C2H4O2/c1-4(2)3;1-2(3)4/h1H2,2-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylprop-1-ene?
acetic acid;2-methylprop-1-ene has a molecular weight of 116.16 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylprop-1-ene is sourced from PubChem (CID 139328555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).