4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid

C25H34O6 — CID 135188765

IUPAC4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H34O6/c1-2-24(27)31-18-6-4-3-5-17-30-22-14-7-19(8-15-22)9-16-23(26)20-10-12-21(13-11-20)25(28)29/h2,7-8,14-15,20-21H,1,3-6,9-13,16-18H2,(H,28,29)
InChIKeyXKSSBAZVZIZEKZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.75
Rot. Bonds14

About 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid

4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid (PubChem CID 135188765) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
PubChem CID135188765
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H34O6/c1-2-24(27)31-18-6-4-3-5-17-30-22-14-7-19(8-15-22)9-16-23(26)20-10-12-21(13-11-20)25(28)29/h2,7-8,14-15,20-21H,1,3-6,9-13,16-18H2,(H,28,29)
InChIKeyXKSSBAZVZIZEKZ-UHFFFAOYSA-N
XLogP4.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid (CID 135188765) is 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid is C=CC(=O)OCCCCCCOc1ccc(CCC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XKSSBAZVZIZEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-2-24(27)31-18-6-4-3-5-17-30-22-14-7-19(8-15-22)9-16-23(26)20-10-12-21(13-11-20)25(28)29/h2,7-8,14-15,20-21H,1,3-6,9-13,16-18H2,(H,28,29).
What are the key properties of 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid?
4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid has a molecular weight of 430.54 g/mol, XLogP of 4.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135188765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).