ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate

C11H16O2 — CID 5358362

IUPACethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C11H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h6,8-9H,2-5,7H2,1H3/b9-8+
InChIKeyYOOQVENYBWCBFM-CMDGGOBGSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds3

About ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate

ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate (PubChem CID 5358362) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate
PubChem CID5358362
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C11H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h6,8-9H,2-5,7H2,1H3/b9-8+
InChIKeyYOOQVENYBWCBFM-CMDGGOBGSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
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 ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate (CID 5358362) is ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CCCCC1.
What is the InChIKey of ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate?
The InChIKey is YOOQVENYBWCBFM-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h6,8-9H,2-5,7H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate?
ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(cyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 5358362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).