(E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid

C9H10O3 — CID 102377359

IUPAC(E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h4-6H,1-3H2,(H,11,12)/b5-4+
InChIKeyQAJLTCWMNUQHFS-SNAWJCMRSA-N
MW166.18 g/mol
LogP1.31
Rot. Bonds2

About (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid

(E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid (PubChem CID 102377359) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid
PubChem CID102377359
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h4-6H,1-3H2,(H,11,12)/b5-4+
InChIKeyQAJLTCWMNUQHFS-SNAWJCMRSA-N
XLogP1.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
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 (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid (CID 102377359) is (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid is O=C(O)/C=C/C1=CC(=O)CCC1.
What is the InChIKey of (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid?
The InChIKey is QAJLTCWMNUQHFS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h4-6H,1-3H2,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid?
(E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-oxocyclohexen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 102377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).