(E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid

C10H16O3 — CID 116873952

IUPAC(E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid
SMILESCC(C)(C)C1(/C=C/C(=O)O)COC1
InChIInChI=1S/C10H16O3/c1-9(2,3)10(6-13-7-10)5-4-8(11)12/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+
InChIKeyABYSEIHQHWNMNU-SNAWJCMRSA-N
MW184.23 g/mol
LogP1.69
Rot. Bonds2

About (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid

(E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid (PubChem CID 116873952) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid
PubChem CID116873952
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid
SMILESCC(C)(C)C1(/C=C/C(=O)O)COC1
InChIInChI=1S/C10H16O3/c1-9(2,3)10(6-13-7-10)5-4-8(11)12/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+
InChIKeyABYSEIHQHWNMNU-SNAWJCMRSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.69
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 (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid (CID 116873952) is (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid is CC(C)(C)C1(/C=C/C(=O)O)COC1.
What is the InChIKey of (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid?
The InChIKey is ABYSEIHQHWNMNU-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2,3)10(6-13-7-10)5-4-8(11)12/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid?
(E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid has a molecular weight of 184.23 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-tert-butyloxetan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 116873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).