methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate

C11H14O3 — CID 69372236

IUPACmethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C=CC=CC1)C(=O)OC
InChIInChI=1S/C11H14O3/c1-9(10(12)14-2)8-11(13)6-4-3-5-7-11/h3-6,13H,1,7-8H2,2H3
InChIKeyOKTLWMMQDQWGLS-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate

methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate (PubChem CID 69372236) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
PubChem CID69372236
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C=CC=CC1)C(=O)OC
InChIInChI=1S/C11H14O3/c1-9(10(12)14-2)8-11(13)6-4-3-5-7-11/h3-6,13H,1,7-8H2,2H3
InChIKeyOKTLWMMQDQWGLS-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.35
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 methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate (CID 69372236) is methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate is C=C(CC1(O)C=CC=CC1)C(=O)OC.
What is the InChIKey of methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The InChIKey is OKTLWMMQDQWGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(10(12)14-2)8-11(13)6-4-3-5-7-11/h3-6,13H,1,7-8H2,2H3.
What are the key properties of methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate has a molecular weight of 194.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 69372236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).