(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid

C14H22O4 — CID 87671819

IUPAC(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid
SMILESCC(C)C(C)C(=O)/C=C/C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H22O4/c1-8(2)10(5)11(15)6-7-12(16)13(9(3)4)14(17)18/h6-10,13H,1-5H3,(H,17,18)/b7-6+
InChIKeyRPAZNLOAJYSACK-VOTSOKGWSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds7

About (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid

(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid (PubChem CID 87671819) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid.

Molecular Properties

Compound Name(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid
PubChem CID87671819
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid
SMILESCC(C)C(C)C(=O)/C=C/C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H22O4/c1-8(2)10(5)11(15)6-7-12(16)13(9(3)4)14(17)18/h6-10,13H,1-5H3,(H,17,18)/b7-6+
InChIKeyRPAZNLOAJYSACK-VOTSOKGWSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride
CID 87701598
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259
azanide;carbanide;platinum(2+);2-propan-2-ylpropanedioic acid
CID 147280174
(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one
CID 129233891
6-hydroxy-2,3,7-trimethylnon-5-en-4-one
CID 177119848
(Z)-6-hydroxy-2,7,8-trimethyl-3-propan-2-ylnon-5-en-4-one
CID 170539400
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
(2S)-3-fluoro-2-methylbutanoic acid
CID 163728037
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
2-methylpropanoic acid
CID 173073412
2-(1,2-dihydroxypropyl)propanedioic acid
CID 21198499

Frequently Asked Questions

What is the IUPAC name of (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid?
The IUPAC name of (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid (CID 87671819) is (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid.
What is the SMILES notation for (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid?
The canonical SMILES for (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid is CC(C)C(C)C(=O)/C=C/C(=O)C(C(=O)O)C(C)C.
What is the InChIKey of (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid?
The InChIKey is RPAZNLOAJYSACK-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)10(5)11(15)6-7-12(16)13(9(3)4)14(17)18/h6-10,13H,1-5H3,(H,17,18)/b7-6+.
What are the key properties of (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid?
(E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoic acid is sourced from PubChem (CID 87671819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).