3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid

C26H36O4 — CID 134200855

IUPAC3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid
SMILESC=C(C)C(=O)OCc1cc(C2CCC(C3CCCCC3)CC2)ccc1CCC(=O)O
InChIInChI=1S/C26H36O4/c1-18(2)26(29)30-17-24-16-23(13-12-22(24)14-15-25(27)28)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h12-13,16,19-21H,1,3-11,14-15,17H2,2H3,(H,27,28)
InChIKeyOXHHKSYUZRADPW-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.18
Rot. Bonds8

About 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid

3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid (PubChem CID 134200855) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid
PubChem CID134200855
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid
SMILESC=C(C)C(=O)OCc1cc(C2CCC(C3CCCCC3)CC2)ccc1CCC(=O)O
InChIInChI=1S/C26H36O4/c1-18(2)26(29)30-17-24-16-23(13-12-22(24)14-15-25(27)28)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h12-13,16,19-21H,1,3-11,14-15,17H2,2H3,(H,27,28)
InChIKeyOXHHKSYUZRADPW-UHFFFAOYSA-N
XLogP6.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200663
[5-(4-cyclohexylcyclohexyl)-2-(hydroxymethyl)phenyl]methyl prop-2-enoate
CID 134200800
[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200902
methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 162209413
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 134201033
[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate
CID 118530038
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 140837913
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735440
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid (CID 134200855) is 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid is C=C(C)C(=O)OCc1cc(C2CCC(C3CCCCC3)CC2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid?
The InChIKey is OXHHKSYUZRADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-18(2)26(29)30-17-24-16-23(13-12-22(24)14-15-25(27)28)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h12-13,16,19-21H,1,3-11,14-15,17H2,2H3,(H,27,28).
What are the key properties of 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid?
3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid has a molecular weight of 412.57 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 134200855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).