3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid

C15H26O3 — CID 87811986

IUPAC3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid
SMILESCCC(CC)=C(C(=O)O)C(CC)(CC)CC1CO1
InChIInChI=1S/C15H26O3/c1-5-11(6-2)13(14(16)17)15(7-3,8-4)9-12-10-18-12/h12H,5-10H2,1-4H3,(H,16,17)
InChIKeyYQRVEEBUUYCDIV-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.78
Rot. Bonds8

About 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid

3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid (PubChem CID 87811986) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid
PubChem CID87811986
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid
SMILESCCC(CC)=C(C(=O)O)C(CC)(CC)CC1CO1
InChIInChI=1S/C15H26O3/c1-5-11(6-2)13(14(16)17)15(7-3,8-4)9-12-10-18-12/h12H,5-10H2,1-4H3,(H,16,17)
InChIKeyYQRVEEBUUYCDIV-UHFFFAOYSA-N
XLogP3.78
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid?
The IUPAC name of 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid (CID 87811986) is 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid.
What is the SMILES notation for 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid?
The canonical SMILES for 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid is CCC(CC)=C(C(=O)O)C(CC)(CC)CC1CO1.
What is the InChIKey of 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid?
The InChIKey is YQRVEEBUUYCDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-11(6-2)13(14(16)17)15(7-3,8-4)9-12-10-18-12/h12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid?
3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(oxiran-2-ylmethyl)pentan-3-yl]pent-2-enoic acid is sourced from PubChem (CID 87811986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).