6-(oxiran-2-yl)heptyl 2-methylidenebutanoate

C14H24O3 — CID 141152818

IUPAC6-(oxiran-2-yl)heptyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCCCC(C)C1CO1
InChIInChI=1S/C14H24O3/c1-4-11(2)14(15)16-9-7-5-6-8-12(3)13-10-17-13/h12-13H,2,4-10H2,1,3H3
InChIKeyYJAJWOPJAMWAMG-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds9

About 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate

6-(oxiran-2-yl)heptyl 2-methylidenebutanoate (PubChem CID 141152818) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate.

Molecular Properties

Compound Name6-(oxiran-2-yl)heptyl 2-methylidenebutanoate
PubChem CID141152818
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name6-(oxiran-2-yl)heptyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCCCC(C)C1CO1
InChIInChI=1S/C14H24O3/c1-4-11(2)14(15)16-9-7-5-6-8-12(3)13-10-17-13/h12-13H,2,4-10H2,1,3H3
InChIKeyYJAJWOPJAMWAMG-UHFFFAOYSA-N
XLogP3.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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': '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 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate?
The IUPAC name of 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate (CID 141152818) is 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate.
What is the SMILES notation for 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate?
The canonical SMILES for 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCCCCC(C)C1CO1.
What is the InChIKey of 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate?
The InChIKey is YJAJWOPJAMWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-11(2)14(15)16-9-7-5-6-8-12(3)13-10-17-13/h12-13H,2,4-10H2,1,3H3.
What are the key properties of 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate?
6-(oxiran-2-yl)heptyl 2-methylidenebutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxiran-2-yl)heptyl 2-methylidenebutanoate is sourced from PubChem (CID 141152818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).