acetic acid;ethene;molecular hydrogen;dihydrate

C4H18O4 — CID 158162116

IUPACacetic acid;ethene;molecular hydrogen;dihydrate
SMILESC=C.CC(=O)O.O.O.[H][H].[H][H].[H][H]
InChIInChI=1S/C2H4O2.C2H4.2H2O.3H2/c1-2(3)4;1-2;;;;;/h1H3,(H,3,4);1-2H2;2*1H2;3*1H
InChIKeyKIVBVBSDPHWQJM-UHFFFAOYSA-N
MW130.18 g/mol
LogP-0.02
Rot. Bonds

About acetic acid;ethene;molecular hydrogen;dihydrate

acetic acid;ethene;molecular hydrogen;dihydrate (PubChem CID 158162116) has the molecular formula C4H18O4 and a molecular weight of 130.18 g/mol. Its IUPAC name is acetic acid;ethene;molecular hydrogen;dihydrate.

Molecular Properties

Compound Nameacetic acid;ethene;molecular hydrogen;dihydrate
PubChem CID158162116
Molecular FormulaC4H18O4
Molecular Weight130.18 g/mol
Exact Mass130.12
IUPAC Nameacetic acid;ethene;molecular hydrogen;dihydrate
SMILESC=C.CC(=O)O.O.O.[H][H].[H][H].[H][H]
InChIInChI=1S/C2H4O2.C2H4.2H2O.3H2/c1-2(3)4;1-2;;;;;/h1H3,(H,3,4);1-2H2;2*1H2;3*1H
InChIKeyKIVBVBSDPHWQJM-UHFFFAOYSA-N
XLogP-0.02
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.18
LogP ≤ 5-0.02
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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethene;molecular hydrogen;dihydrate?
The IUPAC name of acetic acid;ethene;molecular hydrogen;dihydrate (CID 158162116) is acetic acid;ethene;molecular hydrogen;dihydrate.
What is the SMILES notation for acetic acid;ethene;molecular hydrogen;dihydrate?
The canonical SMILES for acetic acid;ethene;molecular hydrogen;dihydrate is C=C.CC(=O)O.O.O.[H][H].[H][H].[H][H].
What is the InChIKey of acetic acid;ethene;molecular hydrogen;dihydrate?
The InChIKey is KIVBVBSDPHWQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.C2H4.2H2O.3H2/c1-2(3)4;1-2;;;;;/h1H3,(H,3,4);1-2H2;2*1H2;3*1H.
What are the key properties of acetic acid;ethene;molecular hydrogen;dihydrate?
acetic acid;ethene;molecular hydrogen;dihydrate has a molecular weight of 130.18 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethene;molecular hydrogen;dihydrate is sourced from PubChem (CID 158162116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).