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

C11H14O3 — CID 139756211

IUPACethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C1(O)C=CC=CC1
InChIInChI=1S/C11H14O3/c1-3-14-10(12)9(2)11(13)7-5-4-6-8-11/h4-7,13H,2-3,8H2,1H3
InChIKeyQVWGRAVAIFTTRA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.35
Rot. Bonds3

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

ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139756211) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139756211
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C1(O)C=CC=CC1
InChIInChI=1S/C11H14O3/c1-3-14-10(12)9(2)11(13)7-5-4-6-8-11/h4-7,13H,2-3,8H2,1H3
InChIKeyQVWGRAVAIFTTRA-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 ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139756211) is ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OCC)C1(O)C=CC=CC1.
What is the InChIKey of ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is QVWGRAVAIFTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-14-10(12)9(2)11(13)7-5-4-6-8-11/h4-7,13H,2-3,8H2,1H3.
What are the key properties of ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)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 ethyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139756211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).