(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid

C15H22O3 — CID 139591345

IUPAC(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
SMILESCC1=CC(=O)CC(C)(C)C1CC/C(C)=C/C(=O)O
InChIInChI=1S/C15H22O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,17,18)/b10-7+
InChIKeyZFJSQMZNZSWOPM-JXMROGBWSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds4

About (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid

(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid (PubChem CID 139591345) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
PubChem CID139591345
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
SMILESCC1=CC(=O)CC(C)(C)C1CC/C(C)=C/C(=O)O
InChIInChI=1S/C15H22O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,17,18)/b10-7+
InChIKeyZFJSQMZNZSWOPM-JXMROGBWSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
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-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid?
The IUPAC name of (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid (CID 139591345) is (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid?
The canonical SMILES for (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid is CC1=CC(=O)CC(C)(C)C1CC/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid?
The InChIKey is ZFJSQMZNZSWOPM-JXMROGBWSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,17,18)/b10-7+.
What are the key properties of (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid?
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid is sourced from PubChem (CID 139591345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).