3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid

C21H28O4 — CID 70354628

IUPAC3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid
SMILESC=C(CCc1ccccc1)C(=O)O.CC(=CC1CCCCC1)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/h2-6H,1,7-8H2,(H,12,13);7,9H,2-6H2,1H3,(H,11,12)
InChIKeySAYVRGLZDODCNW-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.86
Rot. Bonds6

About 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid

3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid (PubChem CID 70354628) 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-methylidene-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid
PubChem CID70354628
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid
SMILESC=C(CCc1ccccc1)C(=O)O.CC(=CC1CCCCC1)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/h2-6H,1,7-8H2,(H,12,13);7,9H,2-6H2,1H3,(H,11,12)
InChIKeySAYVRGLZDODCNW-UHFFFAOYSA-N
XLogP4.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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-methyl-4-phenylbut-2-enoic acid
CID 70354629
2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 67453171
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
1-cyclopentyl-5-phenylpent-1-en-3-one;hydron
CID 174426915
4-methylidene-6-phenylhexan-3-one
CID 13485260
1-(3-phenylpropanoyl)piperidine-3-carbaldehyde
CID 82023420
2-methylidene-12-phenyldodecanoic acid
CID 54253232
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
CID 157241211
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium
CID 67804824
4-phenylbutan-2-one;prop-1-ene
CID 166128425
2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
CID 122422891

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid?
The IUPAC name of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid (CID 70354628) is 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid?
The canonical SMILES for 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid is C=C(CCc1ccccc1)C(=O)O.CC(=CC1CCCCC1)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid?
The InChIKey is SAYVRGLZDODCNW-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/h2-6H,1,7-8H2,(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-methylidene-4-phenylbutanoic acid?
3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid has a molecular weight of 344.45 g/mol, XLogP of 4.86, 6 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-methylidene-4-phenylbutanoic acid is sourced from PubChem (CID 70354628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).