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

C26H36O4 — CID 70289562

IUPAC4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(C2CCC(CCCCC)CC2)cc1)C(=O)O
InChIInChI=1S/C26H36O4/c1-4-5-6-7-20-8-12-22(13-9-20)23-14-10-21(11-15-23)18-24(25(27)28)16-17-30-26(29)19(2)3/h10-11,14-15,18,20,22H,2,4-9,12-13,16-17H2,1,3H3,(H,27,28)
InChIKeyCFFICQOLPDQJAH-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.52
Rot. Bonds11

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

4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid (PubChem CID 70289562) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
PubChem CID70289562
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(C2CCC(CCCCC)CC2)cc1)C(=O)O
InChIInChI=1S/C26H36O4/c1-4-5-6-7-20-8-12-22(13-9-20)23-14-10-21(11-15-23)18-24(25(27)28)16-17-30-26(29)19(2)3/h10-11,14-15,18,20,22H,2,4-9,12-13,16-17H2,1,3H3,(H,27,28)
InChIKeyCFFICQOLPDQJAH-UHFFFAOYSA-N
XLogP6.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-(2-methylprop-2-enoyloxy)-2-[[4-(4-propylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289633
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
pentyl (E)-2-methyl-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoate;silyloxysilane
CID 173292973
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid
CID 142687817
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
CID 70290580
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465
1-(2,2-difluoroethenyl)-4-(4-nonylcyclohexyl)benzene
CID 19842787
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70289547

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid (CID 70289562) is 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid is C=C(C)C(=O)OCCC(=Cc1ccc(C2CCC(CCCCC)CC2)cc1)C(=O)O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid?
The InChIKey is CFFICQOLPDQJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-4-5-6-7-20-8-12-22(13-9-20)23-14-10-21(11-15-23)18-24(25(27)28)16-17-30-26(29)19(2)3/h10-11,14-15,18,20,22H,2,4-9,12-13,16-17H2,1,3H3,(H,27,28).
What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid?
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid has a molecular weight of 412.57 g/mol, XLogP of 6.52, 11 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-pentylcyclohexyl)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 70289562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).