dodecyl 2-(oxiran-2-yl)prop-2-enoate

C17H30O3 — CID 88513033

IUPACdodecyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCC)C1CO1
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(18)15(2)16-14-20-16/h16H,2-14H2,1H3
InChIKeyHHTMZFPCUJIWHZ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.41
Rot. Bonds13

About dodecyl 2-(oxiran-2-yl)prop-2-enoate

dodecyl 2-(oxiran-2-yl)prop-2-enoate (PubChem CID 88513033) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is dodecyl 2-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-(oxiran-2-yl)prop-2-enoate
PubChem CID88513033
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namedodecyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCC)C1CO1
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(18)15(2)16-14-20-16/h16H,2-14H2,1H3
InChIKeyHHTMZFPCUJIWHZ-UHFFFAOYSA-N
XLogP4.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of dodecyl 2-(oxiran-2-yl)prop-2-enoate (CID 88513033) is dodecyl 2-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for dodecyl 2-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for dodecyl 2-(oxiran-2-yl)prop-2-enoate is C=C(C(=O)OCCCCCCCCCCCC)C1CO1.
What is the InChIKey of dodecyl 2-(oxiran-2-yl)prop-2-enoate?
The InChIKey is HHTMZFPCUJIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(18)15(2)16-14-20-16/h16H,2-14H2,1H3.
What are the key properties of dodecyl 2-(oxiran-2-yl)prop-2-enoate?
dodecyl 2-(oxiran-2-yl)prop-2-enoate has a molecular weight of 282.42 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 88513033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).