3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione

C14H18O4 — CID 101157415

IUPAC3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
SMILESC=CCC1C=CCC2(C1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C14H18O4/c1-4-6-10-7-5-8-14(9-10)11(15)17-13(2,3)18-12(14)16/h4-5,7,10H,1,6,8-9H2,2-3H3
InChIKeyCJOVQNDRSJCYCR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.35
Rot. Bonds2

About 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione

3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione (PubChem CID 101157415) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
PubChem CID101157415
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
SMILESC=CCC1C=CCC2(C1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C14H18O4/c1-4-6-10-7-5-8-14(9-10)11(15)17-13(2,3)18-12(14)16/h4-5,7,10H,1,6,8-9H2,2-3H3
InChIKeyCJOVQNDRSJCYCR-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The IUPAC name of 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione (CID 101157415) is 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione.
What is the SMILES notation for 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The canonical SMILES for 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione is C=CCC1C=CCC2(C1)C(=O)OC(C)(C)OC2=O.
What is the InChIKey of 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The InChIKey is CJOVQNDRSJCYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-6-10-7-5-8-14(9-10)11(15)17-13(2,3)18-12(14)16/h4-5,7,10H,1,6,8-9H2,2-3H3.
What are the key properties of 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione has a molecular weight of 250.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-10-prop-2-enyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione is sourced from PubChem (CID 101157415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).