2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid

C14H16O3 — CID 68620106

IUPAC2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid
SMILESCC(=CCC1(c2ccccc2)COC1)C(=O)O
InChIInChI=1S/C14H16O3/c1-11(13(15)16)7-8-14(9-17-10-14)12-5-3-2-4-6-12/h2-7H,8-10H2,1H3,(H,15,16)
InChIKeyLNTYRFZZSMMNRE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid

2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid (PubChem CID 68620106) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid
PubChem CID68620106
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid
SMILESCC(=CCC1(c2ccccc2)COC1)C(=O)O
InChIInChI=1S/C14H16O3/c1-11(13(15)16)7-8-14(9-17-10-14)12-5-3-2-4-6-12/h2-7H,8-10H2,1H3,(H,15,16)
InChIKeyLNTYRFZZSMMNRE-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.38
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-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid (CID 68620106) is 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid is CC(=CCC1(c2ccccc2)COC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid?
The InChIKey is LNTYRFZZSMMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-11(13(15)16)7-8-14(9-17-10-14)12-5-3-2-4-6-12/h2-7H,8-10H2,1H3,(H,15,16).
What are the key properties of 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid?
2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenyloxetan-3-yl)but-2-enoic acid is sourced from PubChem (CID 68620106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).