2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid

C16H28O4 — CID 90311432

IUPAC2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)C(CC)(CC(C)C)C(C)C
InChIInChI=1S/C16H28O4/c1-7-12(13(14(17)18)15(19)20)16(8-2,11(5)6)9-10(3)4/h10-11H,7-9H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyJKDXRMWTGKCKIN-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.96
Rot. Bonds8

About 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid

2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid (PubChem CID 90311432) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid
PubChem CID90311432
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)C(CC)(CC(C)C)C(C)C
InChIInChI=1S/C16H28O4/c1-7-12(13(14(17)18)15(19)20)16(8-2,11(5)6)9-10(3)4/h10-11H,7-9H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyJKDXRMWTGKCKIN-UHFFFAOYSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.96
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-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid
CID 90311199
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
N,2,2-triethyl-3-methylbutanamide
CID 3016601
2-(aminomethyl)-3-ethyl-2-(2-methylpropyl)pentanoic acid
CID 106488970
2-(aminomethyl)-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 106489127
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
2-ethyl-2,3-bis(2-methylpropyl)hexadecanedioic acid
CID 174745369
4-amino-4-ethyl-2,2,6-trimethylheptan-3-one
CID 167343881
3-amino-5-methylhexan-3-ol
CID 19828897
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
2,2-bis(2-methylpropyl)-3-propan-2-ylpentanedioic acid
CID 87921262

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid?
The IUPAC name of 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid (CID 90311432) is 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid.
What is the SMILES notation for 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid?
The canonical SMILES for 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid is CCC(=C(C(=O)O)C(=O)O)C(CC)(CC(C)C)C(C)C.
What is the InChIKey of 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid?
The InChIKey is JKDXRMWTGKCKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-7-12(13(14(17)18)15(19)20)16(8-2,11(5)6)9-10(3)4/h10-11H,7-9H2,1-6H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid?
2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid has a molecular weight of 284.40 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-6-methyl-4-propan-2-ylheptan-3-ylidene)propanedioic acid is sourced from PubChem (CID 90311432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).