acetonitrile;triacontahydrate

C2H63NO30 — CID 141398921

IUPACacetonitrile;triacontahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.30H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;30*1H2
InChIKeyQTVRTQWMVKKQLH-UHFFFAOYSA-N
MW581.50 g/mol
LogP-24.21
Rot. Bonds

About acetonitrile;triacontahydrate

acetonitrile;triacontahydrate (PubChem CID 141398921) has the molecular formula C2H63NO30 and a molecular weight of 581.50 g/mol. Its IUPAC name is acetonitrile;triacontahydrate.

Molecular Properties

Compound Nameacetonitrile;triacontahydrate
PubChem CID141398921
Molecular FormulaC2H63NO30
Molecular Weight581.50 g/mol
Exact Mass581.34
IUPAC Nameacetonitrile;triacontahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.30H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;30*1H2
InChIKeyQTVRTQWMVKKQLH-UHFFFAOYSA-N
XLogP-24.21
TPSA968.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 5-24.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Acetonitrile;heptahydrate
CID 139652878
Acetonitrile;octadecahydrate
CID 139940377
Acetonitrile;hectahydrate
CID 139968070
Acetonitrile;nonanonacontahydrate
CID 141111783
Acetonitrile;decahydrate
CID 141138406
Acetonitrile;nonahydrate
CID 141165146
Acetonitrile;hexacontahydrate
CID 141398916
Acetonitrile;icosahydrate
CID 141398918
Acetonitrile;pentacontahydrate
CID 141398919
Acetonitrile;octahydrate
CID 141711890
Acetonitrile;nonadecahydrate
CID 168867597

Frequently Asked Questions

What is the IUPAC name of acetonitrile;triacontahydrate?
The IUPAC name of acetonitrile;triacontahydrate (CID 141398921) is acetonitrile;triacontahydrate.
What is the SMILES notation for acetonitrile;triacontahydrate?
The canonical SMILES for acetonitrile;triacontahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;triacontahydrate?
The InChIKey is QTVRTQWMVKKQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.30H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;30*1H2.
What are the key properties of acetonitrile;triacontahydrate?
acetonitrile;triacontahydrate has a molecular weight of 581.50 g/mol, XLogP of -24.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;triacontahydrate is sourced from PubChem (CID 141398921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).