acetic acid;butane;bis(propan-2-ol);rhenium

C16H38O4Re-2 — CID 161496195

IUPACacetic acid;butane;bis(propan-2-ol);rhenium
SMILESCC(=O)O.CC(C)O.CC(C)O.C[CH-]CC.C[CH-]CC.[Re]
InChIInChI=1S/2C4H9.2C3H8O.C2H4O2.Re/c2*1-3-4-2;2*1-3(2)4;1-2(3)4;/h2*3H,4H2,1-2H3;2*3-4H,1-2H3;1H3,(H,3,4);/q2*-1;;;;
InChIKeyYULHATVYMBNNCV-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.10
Rot. Bonds2

About acetic acid;butane;bis(propan-2-ol);rhenium

acetic acid;butane;bis(propan-2-ol);rhenium (PubChem CID 161496195) has the molecular formula C16H38O4Re-2 and a molecular weight of 480.68 g/mol. Its IUPAC name is acetic acid;butane;bis(propan-2-ol);rhenium.

Molecular Properties

Compound Nameacetic acid;butane;bis(propan-2-ol);rhenium
PubChem CID161496195
Molecular FormulaC16H38O4Re-2
Molecular Weight480.68 g/mol
Exact Mass481.23
IUPAC Nameacetic acid;butane;bis(propan-2-ol);rhenium
SMILESCC(=O)O.CC(C)O.CC(C)O.C[CH-]CC.C[CH-]CC.[Re]
InChIInChI=1S/2C4H9.2C3H8O.C2H4O2.Re/c2*1-3-4-2;2*1-3(2)4;1-2(3)4;/h2*3H,4H2,1-2H3;2*3-4H,1-2H3;1H3,(H,3,4);/q2*-1;;;;
InChIKeyYULHATVYMBNNCV-UHFFFAOYSA-N
XLogP4.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87647185
acetic acid;butan-1-ol;propane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of acetic acid;butane;bis(propan-2-ol);rhenium?
The IUPAC name of acetic acid;butane;bis(propan-2-ol);rhenium (CID 161496195) is acetic acid;butane;bis(propan-2-ol);rhenium.
What is the SMILES notation for acetic acid;butane;bis(propan-2-ol);rhenium?
The canonical SMILES for acetic acid;butane;bis(propan-2-ol);rhenium is CC(=O)O.CC(C)O.CC(C)O.C[CH-]CC.C[CH-]CC.[Re].
What is the InChIKey of acetic acid;butane;bis(propan-2-ol);rhenium?
The InChIKey is YULHATVYMBNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9.2C3H8O.C2H4O2.Re/c2*1-3-4-2;2*1-3(2)4;1-2(3)4;/h2*3H,4H2,1-2H3;2*3-4H,1-2H3;1H3,(H,3,4);/q2*-1;;;;.
What are the key properties of acetic acid;butane;bis(propan-2-ol);rhenium?
acetic acid;butane;bis(propan-2-ol);rhenium has a molecular weight of 480.68 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane;bis(propan-2-ol);rhenium is sourced from PubChem (CID 161496195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).