4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid

C24H32O4 — CID 70289633

IUPAC4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(C2CCC(CCC)CC2)cc1)C(=O)O
InChIInChI=1S/C24H32O4/c1-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-22(23(25)26)14-15-28-24(27)17(2)3/h8-9,12-13,16,18,20H,2,4-7,10-11,14-15H2,1,3H3,(H,25,26)
InChIKeyJKITXXFJTKVVQU-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.74
Rot. Bonds9

About 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid

4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid (PubChem CID 70289633) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
PubChem CID70289633
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(C2CCC(CCC)CC2)cc1)C(=O)O
InChIInChI=1S/C24H32O4/c1-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-22(23(25)26)14-15-28-24(27)17(2)3/h8-9,12-13,16,18,20H,2,4-7,10-11,14-15H2,1,3H3,(H,25,26)
InChIKeyJKITXXFJTKVVQU-UHFFFAOYSA-N
XLogP5.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid with MolForge

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Related Compounds

4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289562
pentyl (E)-2-methyl-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoate;silyloxysilane
CID 173292973
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70289547
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
2-[2-(2-hydroxyethoxy)-5-(4-propylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193064
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
CID 70290580
5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
CID 70290324
(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid
CID 142687817
4-(4-propylcyclohexyl)benzaldehyde
CID 14573359

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid (CID 70289633) is 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid is C=C(C)C(=O)OCCC(=Cc1ccc(C2CCC(CCC)CC2)cc1)C(=O)O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid?
The InChIKey is JKITXXFJTKVVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-22(23(25)26)14-15-28-24(27)17(2)3/h8-9,12-13,16,18,20H,2,4-7,10-11,14-15H2,1,3H3,(H,25,26).
What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid?
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid has a molecular weight of 384.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 70289633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).