2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid

C15H18O3 — CID 68619709

IUPAC2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid
SMILESC=C(C(=O)O)C(CC)C1(c2ccccc2)COC1
InChIInChI=1S/C15H18O3/c1-3-13(11(2)14(16)17)15(9-18-10-15)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3,(H,16,17)
InChIKeyQVXNICWQVAFFJE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.62
Rot. Bonds5

About 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid

2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid (PubChem CID 68619709) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid
PubChem CID68619709
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid
SMILESC=C(C(=O)O)C(CC)C1(c2ccccc2)COC1
InChIInChI=1S/C15H18O3/c1-3-13(11(2)14(16)17)15(9-18-10-15)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3,(H,16,17)
InChIKeyQVXNICWQVAFFJE-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid?
The IUPAC name of 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid (CID 68619709) is 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid.
What is the SMILES notation for 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid?
The canonical SMILES for 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid is C=C(C(=O)O)C(CC)C1(c2ccccc2)COC1.
What is the InChIKey of 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid?
The InChIKey is QVXNICWQVAFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-13(11(2)14(16)17)15(9-18-10-15)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3,(H,16,17).
What are the key properties of 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid?
2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(3-phenyloxetan-3-yl)pentanoic acid is sourced from PubChem (CID 68619709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).