3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid

C21H28O4 — CID 70354629

IUPAC3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid
SMILESCC(=CC1CCCCC1)C(=O)O.CC(=CCc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O2.C10H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10;1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,12,13);7,9H,2-6H2,1H3,(H,11,12)
InChIKeySDASOYIXELGVDJ-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.86
Rot. Bonds5

About 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid

3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid (PubChem CID 70354629) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid
PubChem CID70354629
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid
SMILESCC(=CC1CCCCC1)C(=O)O.CC(=CCc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O2.C10H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10;1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,12,13);7,9H,2-6H2,1H3,(H,11,12)
InChIKeySDASOYIXELGVDJ-UHFFFAOYSA-N
XLogP4.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid
CID 70354628
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid
CID 70254138
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
4-(2-carboxyprop-1-enyl)cyclohexane-1-carboxylic acid
CID 66772843
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084322
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
2-(cyclodecylmethylidene)-3-methylbutanoic acid
CID 66700134
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid?
The IUPAC name of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid (CID 70354629) is 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid is CC(=CC1CCCCC1)C(=O)O.CC(=CCc1ccccc1)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid?
The InChIKey is SDASOYIXELGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10;1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,12,13);7,9H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid?
3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid has a molecular weight of 344.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid is sourced from PubChem (CID 70354629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).