2-(4-methylcyclohexylidene)propanedioic acid

C10H14O4 — CID 13115253

IUPAC2-(4-methylcyclohexylidene)propanedioic acid
SMILESCC1CCC(=C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C10H14O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNNLHFKHMONMGBK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.66
Rot. Bonds2

About 2-(4-methylcyclohexylidene)propanedioic acid

2-(4-methylcyclohexylidene)propanedioic acid (PubChem CID 13115253) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4-methylcyclohexylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylcyclohexylidene)propanedioic acid
PubChem CID13115253
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(4-methylcyclohexylidene)propanedioic acid
SMILESCC1CCC(=C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C10H14O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyNNLHFKHMONMGBK-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.66
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-(4-methylcyclohexylidene)propanedioic acid?
The IUPAC name of 2-(4-methylcyclohexylidene)propanedioic acid (CID 13115253) is 2-(4-methylcyclohexylidene)propanedioic acid.
What is the SMILES notation for 2-(4-methylcyclohexylidene)propanedioic acid?
The canonical SMILES for 2-(4-methylcyclohexylidene)propanedioic acid is CC1CCC(=C(C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-(4-methylcyclohexylidene)propanedioic acid?
The InChIKey is NNLHFKHMONMGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylcyclohexylidene)propanedioic acid?
2-(4-methylcyclohexylidene)propanedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexylidene)propanedioic acid is sourced from PubChem (CID 13115253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).