1-(2-ethylhexoxy)-2-iodocycloheptane

C15H29IO — CID 114773387

IUPAC1-(2-ethylhexoxy)-2-iodocycloheptane
SMILESCCCCC(CC)COC1CCCCCC1I
InChIInChI=1S/C15H29IO/c1-3-5-9-13(4-2)12-17-15-11-8-6-7-10-14(15)16/h13-15H,3-12H2,1-2H3
InChIKeyBOABBJNALKQVST-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.36
Rot. Bonds7

About 1-(2-ethylhexoxy)-2-iodocycloheptane

1-(2-ethylhexoxy)-2-iodocycloheptane (PubChem CID 114773387) has the molecular formula C15H29IO and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-2-iodocycloheptane.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-2-iodocycloheptane
PubChem CID114773387
Molecular FormulaC15H29IO
Molecular Weight352.30 g/mol
Exact Mass352.13
IUPAC Name1-(2-ethylhexoxy)-2-iodocycloheptane
SMILESCCCCC(CC)COC1CCCCCC1I
InChIInChI=1S/C15H29IO/c1-3-5-9-13(4-2)12-17-15-11-8-6-7-10-14(15)16/h13-15H,3-12H2,1-2H3
InChIKeyBOABBJNALKQVST-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexoxy)cyclohexan-1-amine
CID 43127678
1-iodo-2-(2-methylpentoxy)cyclooctane
CID 103285146
1,2-bis(2-ethylbutoxy)cyclohexane
CID 24957147
tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate
CID 104969638
1-iodo-2-pentoxycyclopentane
CID 114773690
1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane
CID 107942855
(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide
CID 51410709
1-chloro-3-(2-ethylhexoxy)-2-propoxycyclobutane
CID 114018914
trans-(1R,2R)-1-ethoxy-2-iodocyclopentane
CID 138481777
1-iodo-2-pentan-3-yloxycyclooctane
CID 165493288
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
N-ethyl-2-(2-ethylbutoxy)cyclooctan-1-amine
CID 114208332

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-2-iodocycloheptane?
The IUPAC name of 1-(2-ethylhexoxy)-2-iodocycloheptane (CID 114773387) is 1-(2-ethylhexoxy)-2-iodocycloheptane.
What is the SMILES notation for 1-(2-ethylhexoxy)-2-iodocycloheptane?
The canonical SMILES for 1-(2-ethylhexoxy)-2-iodocycloheptane is CCCCC(CC)COC1CCCCCC1I.
What is the InChIKey of 1-(2-ethylhexoxy)-2-iodocycloheptane?
The InChIKey is BOABBJNALKQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IO/c1-3-5-9-13(4-2)12-17-15-11-8-6-7-10-14(15)16/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-2-iodocycloheptane?
1-(2-ethylhexoxy)-2-iodocycloheptane has a molecular weight of 352.30 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-2-iodocycloheptane is sourced from PubChem (CID 114773387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).