(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid

C17H26O4 — CID 149073076

IUPAC(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid
SMILESCC(C[C@@H](CC(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H26O4/c1-10(2)6-12(16(20)21)7-11(3)15-13(18)8-17(4,5)9-14(15)19/h10,12H,6-9H2,1-5H3,(H,20,21)/t12-/m1/s1
InChIKeyQOJGZJLVNGXDHS-GFCCVEGCSA-N
MW294.39 g/mol
LogP3.40
Rot. Bonds5

About (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid

(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid (PubChem CID 149073076) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid
PubChem CID149073076
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid
SMILESCC(C[C@@H](CC(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H26O4/c1-10(2)6-12(16(20)21)7-11(3)15-13(18)8-17(4,5)9-14(15)19/h10,12H,6-9H2,1-5H3,(H,20,21)/t12-/m1/s1
InChIKeyQOJGZJLVNGXDHS-GFCCVEGCSA-N
XLogP3.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
CID 89184950
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
2-(1-hydroxy-2-methylpropylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 12709011
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
(2R)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanedioic acid
CID 919187
(2Z)-2-(1,2-dihydroxyethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
CID 137272905
(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid
CID 54139015

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid (CID 149073076) is (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid is CC(C[C@@H](CC(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid?
The InChIKey is QOJGZJLVNGXDHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)6-12(16(20)21)7-11(3)15-13(18)8-17(4,5)9-14(15)19/h10,12H,6-9H2,1-5H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid?
(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid has a molecular weight of 294.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid is sourced from PubChem (CID 149073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).