(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate

C15H17IO2 — CID 176819944

IUPAC(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate
SMILESC=Cc1ccc(I)cc1C(=O)OC1(C)CCCC1
InChIInChI=1S/C15H17IO2/c1-3-11-6-7-12(16)10-13(11)14(17)18-15(2)8-4-5-9-15/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyPRFBRKSXUBNRNR-UHFFFAOYSA-N
MW356.20 g/mol
LogP4.42
Rot. Bonds3

About (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate

(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate (PubChem CID 176819944) has the molecular formula C15H17IO2 and a molecular weight of 356.20 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate
PubChem CID176819944
Molecular FormulaC15H17IO2
Molecular Weight356.20 g/mol
Exact Mass356.03
IUPAC Name(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate
SMILESC=Cc1ccc(I)cc1C(=O)OC1(C)CCCC1
InChIInChI=1S/C15H17IO2/c1-3-11-6-7-12(16)10-13(11)14(17)18-15(2)8-4-5-9-15/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyPRFBRKSXUBNRNR-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopentyl) 2-bromo-5-ethenylbenzoate
CID 176819971
(1-methylcyclopentyl) 4-ethenyl-2-methoxybenzoate
CID 170048804
2-(1-methylcyclohexyl)oxycarbonylbenzoic acid
CID 11747408
(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate
CID 154609398
2-ethenyl-4-iodobenzoic acid
CID 147251599
(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
CID 177097512
2-hydroxy-5-iodo-N-(1-methylcyclobutyl)benzamide
CID 103525844
(1-methylcyclopropyl) benzoate
CID 14416714
(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 147182672
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
bis(1-methylcyclohexyl) oxalate
CID 154101354
(1-methylcyclobutyl) acetate
CID 13396130

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate?
The IUPAC name of (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate (CID 176819944) is (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate.
What is the SMILES notation for (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate?
The canonical SMILES for (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate is C=Cc1ccc(I)cc1C(=O)OC1(C)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate?
The InChIKey is PRFBRKSXUBNRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO2/c1-3-11-6-7-12(16)10-13(11)14(17)18-15(2)8-4-5-9-15/h3,6-7,10H,1,4-5,8-9H2,2H3.
What are the key properties of (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate?
(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate has a molecular weight of 356.20 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate is sourced from PubChem (CID 176819944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).