2-(4-tert-butylcyclohexylidene)propanedioic acid

C13H20O4 — CID 13115252

IUPAC2-(4-tert-butylcyclohexylidene)propanedioic acid
SMILESCC(C)(C)C1CCC(=C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C13H20O4/c1-13(2,3)9-6-4-8(5-7-9)10(11(14)15)12(16)17/h9H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyBMJMOGKCXPSCKJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.69
Rot. Bonds2

About 2-(4-tert-butylcyclohexylidene)propanedioic acid

2-(4-tert-butylcyclohexylidene)propanedioic acid (PubChem CID 13115252) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)propanedioic acid
PubChem CID13115252
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(4-tert-butylcyclohexylidene)propanedioic acid
SMILESCC(C)(C)C1CCC(=C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C13H20O4/c1-13(2,3)9-6-4-8(5-7-9)10(11(14)15)12(16)17/h9H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyBMJMOGKCXPSCKJ-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.69
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-Tert-butylcyclohexylidene)propanoic acid
CID 10013355
Dimethyl 2-(4-tert-butylcyclohexylidene)propanedioate
CID 134901355
2-(2-Tert-butylcyclohexylidene)-2-fluoroacetic acid
CID 79728821
2-(4-Tert-butylcyclohexylidene)-2-fluoroacetic acid
CID 79729825
2-Fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid
CID 79730002
2-(4,4,7-Trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid
CID 19835399
(Z)-3-cyclohexyl-2-methylhept-2-enoic acid
CID 21613274
(E)-3-cyclohexyl-2,4,4-trimethylpent-2-enoic acid
CID 21691908
2-(2,2,6,6-Tetramethylheptan-4-ylidene)propanedioic acid
CID 23174462
3-Cyclohexyl-2,4,4-trimethylpent-2-enoic acid
CID 57176680
3-Cyclohexyl-2-methylhept-2-enoic acid
CID 57303975
3-(1-Ethylcyclohexyl)-2-methylbut-2-enoic acid
CID 66698762

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)propanedioic acid?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)propanedioic acid (CID 13115252) is 2-(4-tert-butylcyclohexylidene)propanedioic acid.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)propanedioic acid?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)propanedioic acid is CC(C)(C)C1CCC(=C(C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)propanedioic acid?
The InChIKey is BMJMOGKCXPSCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)9-6-4-8(5-7-9)10(11(14)15)12(16)17/h9H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-tert-butylcyclohexylidene)propanedioic acid?
2-(4-tert-butylcyclohexylidene)propanedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)propanedioic acid is sourced from PubChem (CID 13115252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).