3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid

C20H28O2 — CID 66903085

IUPAC3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(C2CCC(C(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C20H28O2/c1-14(19(21)22)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(2,3)4/h5-8,13,17-18H,9-12H2,1-4H3,(H,21,22)
InChIKeyYUIWDVMYIAENST-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.49
Rot. Bonds3

About 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid

3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 66903085) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID66903085
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(C2CCC(C(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C20H28O2/c1-14(19(21)22)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(2,3)4/h5-8,13,17-18H,9-12H2,1-4H3,(H,21,22)
InChIKeyYUIWDVMYIAENST-UHFFFAOYSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.49
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

4-(4-tert-butylcyclohexyl)benzaldehyde
CID 117363264
2-[4-(4-tert-butylcyclohexyl)phenyl]-2-oxoacetic acid
CID 117466014
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-(3-cyclopropylphenyl)-2-methylprop-2-enoic acid
CID 79984292
3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 69194959
3-(3-cyclopentylphenyl)-2-methylprop-2-enoic acid
CID 66902963
(Z)-3-(4-tert-butylcyclohexyl)-2-methylprop-2-enoic acid
CID 20611019
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
pentyl (E)-2-methyl-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoate;silyloxysilane
CID 173292973
4-(4-tert-butylcyclohexyl)aniline
CID 141087341
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
1-[4-(4-tert-butylcyclohexyl)phenyl]cyclobutan-1-amine
CID 117460035

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid (CID 66903085) is 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid is CC(=Cc1ccc(C2CCC(C(C)(C)C)CC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is YUIWDVMYIAENST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(19(21)22)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(2,3)4/h5-8,13,17-18H,9-12H2,1-4H3,(H,21,22).
What are the key properties of 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid?
3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylcyclohexyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 66903085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).