2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid

C17H30O4 — CID 90311199

IUPAC2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid
SMILESCCC(CC)(CC(C)C)C(CC(C)C)=C(C(=O)O)C(=O)O
InChIInChI=1S/C17H30O4/c1-7-17(8-2,10-12(5)6)13(9-11(3)4)14(15(18)19)16(20)21/h11-12H,7-10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyXRIATWKQSCFWFF-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.35
Rot. Bonds9

About 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid

2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid (PubChem CID 90311199) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid.

Molecular Properties

Compound Name2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid
PubChem CID90311199
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid
SMILESCCC(CC)(CC(C)C)C(CC(C)C)=C(C(=O)O)C(=O)O
InChIInChI=1S/C17H30O4/c1-7-17(8-2,10-12(5)6)13(9-11(3)4)14(15(18)19)16(20)21/h11-12H,7-10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyXRIATWKQSCFWFF-UHFFFAOYSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid
CID 90311432
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
3-methylbutanoic acid
CID 20849036
(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate
CID 88641434
2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
CID 54330811
argon;3-methylbutanoic acid
CID 158006921
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
azane;2,2-diethylbutanoic acid
CID 173369262
CID 87948469
CID 87948469
2-methylpropyl 2,2-diethylbutanoate
CID 139972882

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid?
The IUPAC name of 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid (CID 90311199) is 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid.
What is the SMILES notation for 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid?
The canonical SMILES for 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid is CCC(CC)(CC(C)C)C(CC(C)C)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid?
The InChIKey is XRIATWKQSCFWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-7-17(8-2,10-12(5)6)13(9-11(3)4)14(15(18)19)16(20)21/h11-12H,7-10H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid?
2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid has a molecular weight of 298.42 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid is sourced from PubChem (CID 90311199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).