7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine

C15H22O3 — CID 167280912

IUPAC7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine
SMILESC=CCOCC(C)C1=CCC2COCOC2C=C1
InChIInChI=1S/C15H22O3/c1-3-8-16-9-12(2)13-4-5-14-10-17-11-18-15(14)7-6-13/h3-4,6-7,12,14-15H,1,5,8-11H2,2H3
InChIKeyBUPBHAWMFSTDRR-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.70
Rot. Bonds5

About 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine

7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine (PubChem CID 167280912) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine.

Molecular Properties

Compound Name7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine
PubChem CID167280912
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine
SMILESC=CCOCC(C)C1=CCC2COCOC2C=C1
InChIInChI=1S/C15H22O3/c1-3-8-16-9-12(2)13-4-5-14-10-17-11-18-15(14)7-6-13/h3-4,6-7,12,14-15H,1,5,8-11H2,2H3
InChIKeyBUPBHAWMFSTDRR-UHFFFAOYSA-N
XLogP2.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.70
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 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine?
The IUPAC name of 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine (CID 167280912) is 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine.
What is the SMILES notation for 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine?
The canonical SMILES for 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine is C=CCOCC(C)C1=CCC2COCOC2C=C1.
What is the InChIKey of 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine?
The InChIKey is BUPBHAWMFSTDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-8-16-9-12(2)13-4-5-14-10-17-11-18-15(14)7-6-13/h3-4,6-7,12,14-15H,1,5,8-11H2,2H3.
What are the key properties of 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine?
7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine has a molecular weight of 250.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-prop-2-enoxypropan-2-yl)-4,4a,5,9a-tetrahydrocyclohepta[d][1,3]dioxine is sourced from PubChem (CID 167280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).