bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate

C20H34O3 — CID 88503296

IUPACbis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate
SMILESC=C(C)C1CCC2(C)OC2C1.C=C(C)C1CCC2(C)OC2C1.O
InChIInChI=1S/2C10H16O.H2O/c2*1-7(2)8-4-5-10(3)9(6-8)11-10;/h2*8-9H,1,4-6H2,2-3H3;1H2
InChIKeyGVTGEAAVUFRXKK-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.22
Rot. Bonds2

About bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate

bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate (PubChem CID 88503296) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate.

Molecular Properties

Compound Namebis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate
PubChem CID88503296
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Namebis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate
SMILESC=C(C)C1CCC2(C)OC2C1.C=C(C)C1CCC2(C)OC2C1.O
InChIInChI=1S/2C10H16O.H2O/c2*1-7(2)8-4-5-10(3)9(6-8)11-10;/h2*8-9H,1,4-6H2,2-3H3;1H2
InChIKeyGVTGEAAVUFRXKK-UHFFFAOYSA-N
XLogP4.22
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate?
The IUPAC name of bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate (CID 88503296) is bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate.
What is the SMILES notation for bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate?
The canonical SMILES for bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate is C=C(C)C1CCC2(C)OC2C1.C=C(C)C1CCC2(C)OC2C1.O.
What is the InChIKey of bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate?
The InChIKey is GVTGEAAVUFRXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O.H2O/c2*1-7(2)8-4-5-10(3)9(6-8)11-10;/h2*8-9H,1,4-6H2,2-3H3;1H2.
What are the key properties of bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate?
bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate has a molecular weight of 322.49 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate is sourced from PubChem (CID 88503296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).