tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate

C13H18O3 — CID 139756229

IUPACtert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C1(O)C=CC=CC1
InChIInChI=1S/C13H18O3/c1-10(11(14)16-12(2,3)4)13(15)8-6-5-7-9-13/h5-8,15H,1,9H2,2-4H3
InChIKeyQESCIOVKZBOXIR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate

tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139756229) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139756229
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C1(O)C=CC=CC1
InChIInChI=1S/C13H18O3/c1-10(11(14)16-12(2,3)4)13(15)8-6-5-7-9-13/h5-8,15H,1,9H2,2-4H3
InChIKeyQESCIOVKZBOXIR-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139756229) is tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OC(C)(C)C)C1(O)C=CC=CC1.
What is the InChIKey of tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is QESCIOVKZBOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(11(14)16-12(2,3)4)13(15)8-6-5-7-9-13/h5-8,15H,1,9H2,2-4H3.
What are the key properties of tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139756229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).