2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate

C14H22O4 — CID 174681354

IUPAC2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate
SMILESC=C(CC1CO1)C(=O)OC(=O)CCCCCCC
InChIInChI=1S/C14H22O4/c1-3-4-5-6-7-8-13(15)18-14(16)11(2)9-12-10-17-12/h12H,2-10H2,1H3
InChIKeyVTUCTXZUOBNHQL-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.76
Rot. Bonds9

About 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate

2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate (PubChem CID 174681354) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate
PubChem CID174681354
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate
SMILESC=C(CC1CO1)C(=O)OC(=O)CCCCCCC
InChIInChI=1S/C14H22O4/c1-3-4-5-6-7-8-13(15)18-14(16)11(2)9-12-10-17-12/h12H,2-10H2,1H3
InChIKeyVTUCTXZUOBNHQL-UHFFFAOYSA-N
XLogP2.76
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanoyl hexanoate
CID 170553274
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
oxiran-2-ylmethyl 2-methylidenetetradecanoate
CID 22459422
1-tetradecanoyloxyethenyl tetradecanoate
CID 141442366
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate?
The IUPAC name of 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate (CID 174681354) is 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate?
The canonical SMILES for 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate is C=C(CC1CO1)C(=O)OC(=O)CCCCCCC.
What is the InChIKey of 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate?
The InChIKey is VTUCTXZUOBNHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-5-6-7-8-13(15)18-14(16)11(2)9-12-10-17-12/h12H,2-10H2,1H3.
What are the key properties of 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate?
2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate has a molecular weight of 254.33 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate is sourced from PubChem (CID 174681354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).