3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione

C14H20O4 — CID 139694635

IUPAC3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione
SMILESC=C1C(=O)OC2(CCCCCCCCC2)OC1=O
InChIInChI=1S/C14H20O4/c1-11-12(15)17-14(18-13(11)16)9-7-5-3-2-4-6-8-10-14/h1-10H2
InChIKeyBBQLBVNGIRDEAU-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.86
Rot. Bonds

About 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione

3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione (PubChem CID 139694635) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione.

Molecular Properties

Compound Name3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione
PubChem CID139694635
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione
SMILESC=C1C(=O)OC2(CCCCCCCCC2)OC1=O
InChIInChI=1S/C14H20O4/c1-11-12(15)17-14(18-13(11)16)9-7-5-3-2-4-6-8-10-14/h1-10H2
InChIKeyBBQLBVNGIRDEAU-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione?
The IUPAC name of 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione (CID 139694635) is 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione.
What is the SMILES notation for 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione?
The canonical SMILES for 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione is C=C1C(=O)OC2(CCCCCCCCC2)OC1=O.
What is the InChIKey of 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione?
The InChIKey is BBQLBVNGIRDEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-11-12(15)17-14(18-13(11)16)9-7-5-3-2-4-6-8-10-14/h1-10H2.
What are the key properties of 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione?
3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1,5-dioxaspiro[5.9]pentadecane-2,4-dione is sourced from PubChem (CID 139694635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).