3,3-diethyl-5-(2-iodoethyl)oxolan-2-one

C10H17IO2 — CID 71417873

IUPAC3,3-diethyl-5-(2-iodoethyl)oxolan-2-one
SMILESCCC1(CC)CC(CCI)OC1=O
InChIInChI=1S/C10H17IO2/c1-3-10(4-2)7-8(5-6-11)13-9(10)12/h8H,3-7H2,1-2H3
InChIKeyNKVPWOUYETVUFI-UHFFFAOYSA-N
MW296.15 g/mol
LogP2.93
Rot. Bonds4

About 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one

3,3-diethyl-5-(2-iodoethyl)oxolan-2-one (PubChem CID 71417873) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-(2-iodoethyl)oxolan-2-one
PubChem CID71417873
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name3,3-diethyl-5-(2-iodoethyl)oxolan-2-one
SMILESCCC1(CC)CC(CCI)OC1=O
InChIInChI=1S/C10H17IO2/c1-3-10(4-2)7-8(5-6-11)13-9(10)12/h8H,3-7H2,1-2H3
InChIKeyNKVPWOUYETVUFI-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
3,3-diethyl-5-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
CID 135337909
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13436243
4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
CID 135337873
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 122688805
3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
CID 118659688

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one (CID 71417873) is 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one is CCC1(CC)CC(CCI)OC1=O.
What is the InChIKey of 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one?
The InChIKey is NKVPWOUYETVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO2/c1-3-10(4-2)7-8(5-6-11)13-9(10)12/h8H,3-7H2,1-2H3.
What are the key properties of 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one?
3,3-diethyl-5-(2-iodoethyl)oxolan-2-one has a molecular weight of 296.15 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-(2-iodoethyl)oxolan-2-one is sourced from PubChem (CID 71417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).