(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate

C14H24O3 — CID 165076093

IUPAC(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
SMILESC=C(C)C1(OC(=O)C(C)(C)CC)CCOCC1
InChIInChI=1S/C14H24O3/c1-6-13(4,5)12(15)17-14(11(2)3)7-9-16-10-8-14/h2,6-10H2,1,3-5H3
InChIKeyDKFORBKCKTYOFK-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds4

About (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate

(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate (PubChem CID 165076093) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
PubChem CID165076093
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
SMILESC=C(C)C1(OC(=O)C(C)(C)CC)CCOCC1
InChIInChI=1S/C14H24O3/c1-6-13(4,5)12(15)17-14(11(2)3)7-9-16-10-8-14/h2,6-10H2,1,3-5H3
InChIKeyDKFORBKCKTYOFK-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
2-(4-hydroxyoxan-4-yl)-2,4,4-trimethylhexan-3-one
CID 130457269
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
CID 122606101
[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 158386402
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243

Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate (CID 165076093) is (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate is C=C(C)C1(OC(=O)C(C)(C)CC)CCOCC1.
What is the InChIKey of (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate?
The InChIKey is DKFORBKCKTYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-13(4,5)12(15)17-14(11(2)3)7-9-16-10-8-14/h2,6-10H2,1,3-5H3.
What are the key properties of (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate?
(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 165076093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).