tert-butyl 4-prop-2-enyloxane-4-carboxylate

C13H22O3 — CID 118666362

IUPACtert-butyl 4-prop-2-enyloxane-4-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C13H22O3/c1-5-6-13(7-9-15-10-8-13)11(14)16-12(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyXSJVNZODDSMVGN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 4-prop-2-enyloxane-4-carboxylate

tert-butyl 4-prop-2-enyloxane-4-carboxylate (PubChem CID 118666362) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 4-prop-2-enyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-prop-2-enyloxane-4-carboxylate
PubChem CID118666362
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 4-prop-2-enyloxane-4-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C13H22O3/c1-5-6-13(7-9-15-10-8-13)11(14)16-12(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyXSJVNZODDSMVGN-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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

Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Ethyl 2,2-diethylpent-4-enoate
CID 12728705
Ethyl 3,3-dimethylhex-5-enoate
CID 13119653
4-(Prop-2-en-1-yl)oxane-4-carboxylic acid
CID 58928610
Ethyl 2-ethyl-2-methylpent-4-enoate
CID 85943057
4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate
CID 134988241
diethyl (2S)-2-methyl-2-prop-2-enylbutanedioate
CID 10561323
Ethyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 21062491
Ethyl 2-(2-methoxyethyl)-pent-4-enoate
CID 22011260
Ethyl 2-(2-methoxyethyl)-2-methylpent-4-enoate
CID 58052407
4-But-3-enyl-tetrahydro-pyran-4-carboxylic acid methyl ester
CID 58468053
Hex-5-enyl 2,2-dimethylbutanoate
CID 58715975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-prop-2-enyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-prop-2-enyloxane-4-carboxylate (CID 118666362) is tert-butyl 4-prop-2-enyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-prop-2-enyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-prop-2-enyloxane-4-carboxylate is C=CCC1(C(=O)OC(C)(C)C)CCOCC1.
What is the InChIKey of tert-butyl 4-prop-2-enyloxane-4-carboxylate?
The InChIKey is XSJVNZODDSMVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-13(7-9-15-10-8-13)11(14)16-12(2,3)4/h5H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-prop-2-enyloxane-4-carboxylate?
tert-butyl 4-prop-2-enyloxane-4-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-prop-2-enyloxane-4-carboxylate is sourced from PubChem (CID 118666362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).