[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate

C22H28O7 — CID 89073253

IUPAC[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H28O7/c1-16(2)20(23)26-14-6-7-15-27-22(25)29-19-12-10-18(11-13-19)28-21(24)17-8-4-3-5-9-17/h10-13,17H,1,3-9,14-15H2,2H3
InChIKeyUXPVOOJUGDEMAB-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.59
Rot. Bonds9

About [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate

[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate (PubChem CID 89073253) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
PubChem CID89073253
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H28O7/c1-16(2)20(23)26-14-6-7-15-27-22(25)29-19-12-10-18(11-13-19)28-21(24)17-8-4-3-5-9-17/h10-13,17H,1,3-9,14-15H2,2H3
InChIKeyUXPVOOJUGDEMAB-UHFFFAOYSA-N
XLogP4.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
CID 91610995
bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 129258150
[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
CID 89122384
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
CID 54411581
[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 155716278
3-(2-hydroxycyclohexyl)propyl 2-methylprop-2-enoate
CID 142509659
4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121291005
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate (CID 89073253) is [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate is C=C(C)C(=O)OCCCCOC(=O)Oc1ccc(OC(=O)C2CCCCC2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate?
The InChIKey is UXPVOOJUGDEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-16(2)20(23)26-14-6-7-15-27-22(25)29-19-12-10-18(11-13-19)28-21(24)17-8-4-3-5-9-17/h10-13,17H,1,3-9,14-15H2,2H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate?
[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate has a molecular weight of 404.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 89073253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).