2-(4-tert-butylcyclohexylidene)propanoic acid

C13H22O2 — CID 10013355

IUPAC2-(4-tert-butylcyclohexylidene)propanoic acid
SMILESCC(C(=O)O)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H22O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h11H,5-8H2,1-4H3,(H,14,15)/b10-9-
InChIKeyHWJRSKLBEDYOPW-KTKRTIGZSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds1

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

2-(4-tert-butylcyclohexylidene)propanoic acid (PubChem CID 10013355) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)propanoic acid
PubChem CID10013355
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(4-tert-butylcyclohexylidene)propanoic acid
SMILESCC(C(=O)O)=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H22O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h11H,5-8H2,1-4H3,(H,14,15)/b10-9-
InChIKeyHWJRSKLBEDYOPW-KTKRTIGZSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylcyclohexylidene)propan-2-one
CID 12753842
acetic acid;tert-butylcyclohexane
CID 69013500
4-tert-butylcyclohexan-1-one
CID 7392
1-(4-tert-butylpiperidin-1-yl)ethanone;ethane
CID 165078981
2-(4-tert-butylcyclohexylidene)-3-oxopropanenitrile
CID 11009069
1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
CID 15644980
(Z)-3-(4-tert-butylcyclohexyl)-2-methylprop-2-enoic acid
CID 20611019
(4-tert-butylcyclohexylidene)methanone
CID 134893042
bis(4-tert-butylpiperidin-1-ide);oxalic acid;platinum(2+)
CID 54602544
2-(4-tert-butylcyclohexylidene)ethenyl acetate
CID 44520663
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
2-amino-2-methylpropanoic acid;tert-butylcyclohexane;ethane
CID 162724890

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)propanoic acid?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)propanoic acid (CID 10013355) is 2-(4-tert-butylcyclohexylidene)propanoic acid.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)propanoic acid?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)propanoic acid is CC(C(=O)O)=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)propanoic acid?
The InChIKey is HWJRSKLBEDYOPW-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h11H,5-8H2,1-4H3,(H,14,15)/b10-9-.
What are the key properties of 2-(4-tert-butylcyclohexylidene)propanoic acid?
2-(4-tert-butylcyclohexylidene)propanoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)propanoic acid is sourced from PubChem (CID 10013355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).