(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate

C22H31IO4 — CID 174348689

IUPAC(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
SMILESC=Cc1cc(I)c(OCC(=O)OC2(C(C)(C)C)CCCCC2)c(OCC)c1
InChIInChI=1S/C22H31IO4/c1-6-16-13-17(23)20(18(14-16)25-7-2)26-15-19(24)27-22(21(3,4)5)11-9-8-10-12-22/h6,13-14H,1,7-12,15H2,2-5H3
InChIKeyIADSZPWKAZSFCS-UHFFFAOYSA-N
MW486.39 g/mol
LogP6.00
Rot. Bonds7

About (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate

(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate (PubChem CID 174348689) has the molecular formula C22H31IO4 and a molecular weight of 486.39 g/mol. Its IUPAC name is (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate.

Molecular Properties

Compound Name(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
PubChem CID174348689
Molecular FormulaC22H31IO4
Molecular Weight486.39 g/mol
Exact Mass486.13
IUPAC Name(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
SMILESC=Cc1cc(I)c(OCC(=O)OC2(C(C)(C)C)CCCCC2)c(OCC)c1
InChIInChI=1S/C22H31IO4/c1-6-16-13-17(23)20(18(14-16)25-7-2)26-15-19(24)27-22(21(3,4)5)11-9-8-10-12-22/h6,13-14H,1,7-12,15H2,2-5H3
InChIKeyIADSZPWKAZSFCS-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 169322082
tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
CID 174348494
tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
CID 174348498
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate
CID 174348112
ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3373626
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5347485
ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126078482
ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982075
methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 92657956

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
The IUPAC name of (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate (CID 174348689) is (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate.
What is the SMILES notation for (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
The canonical SMILES for (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate is C=Cc1cc(I)c(OCC(=O)OC2(C(C)(C)C)CCCCC2)c(OCC)c1.
What is the InChIKey of (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
The InChIKey is IADSZPWKAZSFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31IO4/c1-6-16-13-17(23)20(18(14-16)25-7-2)26-15-19(24)27-22(21(3,4)5)11-9-8-10-12-22/h6,13-14H,1,7-12,15H2,2-5H3.
What are the key properties of (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate has a molecular weight of 486.39 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate is sourced from PubChem (CID 174348689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).