benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate

C19H27IO3 — CID 163763108

IUPACbenzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate
SMILESCOC1CCC(C(=O)OCc2ccccc2)CCCC1CCI
InChIInChI=1S/C19H27IO3/c1-22-18-11-10-17(9-5-8-16(18)12-13-20)19(21)23-14-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3
InChIKeyLZXQKAIGZQBHEG-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.77
Rot. Bonds6

About benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate

benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate (PubChem CID 163763108) has the molecular formula C19H27IO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate
PubChem CID163763108
Molecular FormulaC19H27IO3
Molecular Weight430.33 g/mol
Exact Mass430.10
IUPAC Namebenzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate
SMILESCOC1CCC(C(=O)OCc2ccccc2)CCCC1CCI
InChIInChI=1S/C19H27IO3/c1-22-18-11-10-17(9-5-8-16(18)12-13-20)19(21)23-14-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3
InChIKeyLZXQKAIGZQBHEG-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid
CID 91423827
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl piperidine-4-carboxylate;ethanol
CID 158740080

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate?
The IUPAC name of benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate (CID 163763108) is benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate.
What is the SMILES notation for benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate?
The canonical SMILES for benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate is COC1CCC(C(=O)OCc2ccccc2)CCCC1CCI.
What is the InChIKey of benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate?
The InChIKey is LZXQKAIGZQBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO3/c1-22-18-11-10-17(9-5-8-16(18)12-13-20)19(21)23-14-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3.
What are the key properties of benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate?
benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate has a molecular weight of 430.33 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-iodoethyl)-4-methoxycyclooctane-1-carboxylate is sourced from PubChem (CID 163763108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).