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

C12H16O3 — CID 69369734

IUPACethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C=CC=CC1)C(=O)OCC
InChIInChI=1S/C12H16O3/c1-3-15-11(13)10(2)9-12(14)7-5-4-6-8-12/h4-7,14H,2-3,8-9H2,1H3
InChIKeyCYQCJEMGKPUNLG-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.74
Rot. Bonds4

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

ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate (PubChem CID 69369734) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
PubChem CID69369734
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1(O)C=CC=CC1)C(=O)OCC
InChIInChI=1S/C12H16O3/c1-3-15-11(13)10(2)9-12(14)7-5-4-6-8-12/h4-7,14H,2-3,8-9H2,1H3
InChIKeyCYQCJEMGKPUNLG-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.74
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 ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate (CID 69369734) is ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate is C=C(CC1(O)C=CC=CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
The InChIKey is CYQCJEMGKPUNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-11(13)10(2)9-12(14)7-5-4-6-8-12/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate?
ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 69369734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).