6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]

C15H24O3 — CID 57189561

IUPAC6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
SMILESCCCCOC12CCC=CC1C(C)C21OCCO1
InChIInChI=1S/C15H24O3/c1-3-4-9-16-14-8-6-5-7-13(14)12(2)15(14)17-10-11-18-15/h5,7,12-13H,3-4,6,8-11H2,1-2H3
InChIKeyCVURDTVVEOWGSH-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.90
Rot. Bonds4

About 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]

6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] (PubChem CID 57189561) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene].

Molecular Properties

Compound Name6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
PubChem CID57189561
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
SMILESCCCCOC12CCC=CC1C(C)C21OCCO1
InChIInChI=1S/C15H24O3/c1-3-4-9-16-14-8-6-5-7-13(14)12(2)15(14)17-10-11-18-15/h5,7,12-13H,3-4,6,8-11H2,1-2H3
InChIKeyCVURDTVVEOWGSH-UHFFFAOYSA-N
XLogP2.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
The IUPAC name of 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] (CID 57189561) is 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene].
What is the SMILES notation for 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
The canonical SMILES for 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] is CCCCOC12CCC=CC1C(C)C21OCCO1.
What is the InChIKey of 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
The InChIKey is CVURDTVVEOWGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-9-16-14-8-6-5-7-13(14)12(2)15(14)17-10-11-18-15/h5,7,12-13H,3-4,6,8-11H2,1-2H3.
What are the key properties of 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] has a molecular weight of 252.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-butoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] is sourced from PubChem (CID 57189561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).