4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid

C31H40O10 — CID 89016433

IUPAC4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OC(=O)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C31H40O10/c1-2-27(32)39-20-6-4-3-5-19-38-25-15-17-26(18-16-25)40-29(35)22-11-13-24(14-12-22)31(37)41-30(36)23-9-7-21(8-10-23)28(33)34/h2,15-18,21-24H,1,3-14,19-20H2,(H,33,34)
InChIKeyAQOXDFMFXQXCGT-UHFFFAOYSA-N
MW572.65 g/mol
LogP5.03
Rot. Bonds14

About 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid

4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 89016433) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID89016433
Molecular FormulaC31H40O10
Molecular Weight572.65 g/mol
Exact Mass572.26
IUPAC Name4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OC(=O)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C31H40O10/c1-2-27(32)39-20-6-4-3-5-19-38-25-15-17-26(18-16-25)40-29(35)22-11-13-24(14-12-22)31(37)41-30(36)23-9-7-21(8-10-23)28(33)34/h2,15-18,21-24H,1,3-14,19-20H2,(H,33,34)
InChIKeyAQOXDFMFXQXCGT-UHFFFAOYSA-N
XLogP5.03
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
CID 135188765
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 131973747
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid (CID 89016433) is 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OC(=O)C3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is AQOXDFMFXQXCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O10/c1-2-27(32)39-20-6-4-3-5-19-38-25-15-17-26(18-16-25)40-29(35)22-11-13-24(14-12-22)31(37)41-30(36)23-9-7-21(8-10-23)28(33)34/h2,15-18,21-24H,1,3-14,19-20H2,(H,33,34).
What are the key properties of 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 572.65 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 89016433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).