7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane

C16H19BrO2 — CID 10829728

IUPAC7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane
SMILESC=C1CCC2(CC1Cc1ccccc1Br)OCCO2
InChIInChI=1S/C16H19BrO2/c1-12-6-7-16(18-8-9-19-16)11-14(12)10-13-4-2-3-5-15(13)17/h2-5,14H,1,6-11H2
InChIKeyYEJMCFHDZRSPDD-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.09
Rot. Bonds2

About 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane

7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane (PubChem CID 10829728) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane
PubChem CID10829728
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane
SMILESC=C1CCC2(CC1Cc1ccccc1Br)OCCO2
InChIInChI=1S/C16H19BrO2/c1-12-6-7-16(18-8-9-19-16)11-14(12)10-13-4-2-3-5-15(13)17/h2-5,14H,1,6-11H2
InChIKeyYEJMCFHDZRSPDD-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane (CID 10829728) is 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane is C=C1CCC2(CC1Cc1ccccc1Br)OCCO2.
What is the InChIKey of 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane?
The InChIKey is YEJMCFHDZRSPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-12-6-7-16(18-8-9-19-16)11-14(12)10-13-4-2-3-5-15(13)17/h2-5,14H,1,6-11H2.
What are the key properties of 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane?
7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane has a molecular weight of 323.23 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methyl]-8-methylidene-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 10829728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).