(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate

C18H23IO4 — CID 172518364

IUPAC(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
SMILESC=COCCOc1ccc(C(=O)OC2(CC)CCCC2)cc1I
InChIInChI=1S/C18H23IO4/c1-3-18(9-5-6-10-18)23-17(20)14-7-8-16(15(19)13-14)22-12-11-21-4-2/h4,7-8,13H,2-3,5-6,9-12H2,1H3
InChIKeyFGGOKZIWNKKZPG-UHFFFAOYSA-N
MW430.28 g/mol
LogP4.71
Rot. Bonds8

About (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate

(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate (PubChem CID 172518364) has the molecular formula C18H23IO4 and a molecular weight of 430.28 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
PubChem CID172518364
Molecular FormulaC18H23IO4
Molecular Weight430.28 g/mol
Exact Mass430.06
IUPAC Name(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
SMILESC=COCCOc1ccc(C(=O)OC2(CC)CCCC2)cc1I
InChIInChI=1S/C18H23IO4/c1-3-18(9-5-6-10-18)23-17(20)14-7-8-16(15(19)13-14)22-12-11-21-4-2/h4,7-8,13H,2-3,5-6,9-12H2,1H3
InChIKeyFGGOKZIWNKKZPG-UHFFFAOYSA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate
CID 172518349
3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
CID 174249446
(1-ethylcyclopentyl) 6-(2,5-dimethylhex-1-en-3-yl)naphthalene-2-carboxylate
CID 123753086
(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate
CID 170153881
4-hexoxy-3-iodobenzoic acid
CID 44828901
(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
CID 123675780
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
3-iodo-4-(2-methoxyethoxy)benzaldehyde
CID 169488676
1-[4-(3-ethenoxypropoxy)-3-methylphenyl]ethanone;methane
CID 158045693
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate?
The IUPAC name of (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate (CID 172518364) is (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate.
What is the SMILES notation for (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate?
The canonical SMILES for (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate is C=COCCOc1ccc(C(=O)OC2(CC)CCCC2)cc1I.
What is the InChIKey of (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate?
The InChIKey is FGGOKZIWNKKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IO4/c1-3-18(9-5-6-10-18)23-17(20)14-7-8-16(15(19)13-14)22-12-11-21-4-2/h4,7-8,13H,2-3,5-6,9-12H2,1H3.
What are the key properties of (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate?
(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate has a molecular weight of 430.28 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate is sourced from PubChem (CID 172518364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).