2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid

C14H24O4 — CID 23174462

IUPAC2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid
SMILESCC(C)(C)CC(CC(C)(C)C)=C(C(=O)O)C(=O)O
InChIInChI=1S/C14H24O4/c1-13(2,3)7-9(8-14(4,5)6)10(11(15)16)12(17)18/h7-8H2,1-6H3,(H,15,16)(H,17,18)
InChIKeyXHWSCPVMDLVTRW-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.32
Rot. Bonds4

About 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid

2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid (PubChem CID 23174462) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid.

Molecular Properties

Compound Name2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid
PubChem CID23174462
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid
SMILESCC(C)(C)CC(CC(C)(C)C)=C(C(=O)O)C(=O)O
InChIInChI=1S/C14H24O4/c1-13(2,3)7-9(8-14(4,5)6)10(11(15)16)12(17)18/h7-8H2,1-6H3,(H,15,16)(H,17,18)
InChIKeyXHWSCPVMDLVTRW-UHFFFAOYSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid?
The IUPAC name of 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid (CID 23174462) is 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid.
What is the SMILES notation for 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid?
The canonical SMILES for 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid is CC(C)(C)CC(CC(C)(C)C)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid?
The InChIKey is XHWSCPVMDLVTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)7-9(8-14(4,5)6)10(11(15)16)12(17)18/h7-8H2,1-6H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid?
2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid has a molecular weight of 256.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,6,6-tetramethylheptan-4-ylidene)propanedioic acid is sourced from PubChem (CID 23174462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).