methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate

C10H12O3 — CID 11423929

IUPACmethyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C10H12O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h5-7H,2-4H2,1H3/b6-5+
InChIKeySZLLQPAPBZDENU-AATRIKPKSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds2

About methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate (PubChem CID 11423929) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate
PubChem CID11423929
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C10H12O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h5-7H,2-4H2,1H3/b6-5+
InChIKeySZLLQPAPBZDENU-AATRIKPKSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
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 (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate (CID 11423929) is methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=CC(=O)CCC1.
What is the InChIKey of methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate?
The InChIKey is SZLLQPAPBZDENU-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h5-7H,2-4H2,1H3/b6-5+.
What are the key properties of methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate has a molecular weight of 180.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 11423929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).