1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane

C12H22ClIO — CID 165489389

IUPAC1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane
SMILESCC1CCCC(COC(C)(CCl)CI)C1
InChIInChI=1S/C12H22ClIO/c1-10-4-3-5-11(6-10)7-15-12(2,8-13)9-14/h10-11H,3-9H2,1-2H3
InChIKeySBULGRWNAUJWHJ-UHFFFAOYSA-N
MW344.66 g/mol
LogP4.26
Rot. Bonds5

About 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane

1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane (PubChem CID 165489389) has the molecular formula C12H22ClIO and a molecular weight of 344.66 g/mol. Its IUPAC name is 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane.

Molecular Properties

Compound Name1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane
PubChem CID165489389
Molecular FormulaC12H22ClIO
Molecular Weight344.66 g/mol
Exact Mass344.04
IUPAC Name1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane
SMILESCC1CCCC(COC(C)(CCl)CI)C1
InChIInChI=1S/C12H22ClIO/c1-10-4-3-5-11(6-10)7-15-12(2,8-13)9-14/h10-11H,3-9H2,1-2H3
InChIKeySBULGRWNAUJWHJ-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 54.26
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

(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane
CID 165476800
2-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]oxolane
CID 114773001
(3S)-1-(methoxymethyl)-3-methylcyclohexane
CID 142198036
2-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]oxane
CID 114772668
cis-(1S,3R)-1-(2,2-dimethylpropyl)-3-methylcyclohexane
CID 158565558
1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 19860313
(1-chloro-3-iodo-2-methylpropan-2-yl)oxycyclohexane
CID 165477042
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
ethane;1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 171814310
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235
[(1S)-3-methylcyclohexyl]methanol
CID 89207619
(3-methylcyclohexyl)methanamine
CID 18361468

Frequently Asked Questions

What is the IUPAC name of 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane?
The IUPAC name of 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane (CID 165489389) is 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane.
What is the SMILES notation for 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane?
The canonical SMILES for 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane is CC1CCCC(COC(C)(CCl)CI)C1.
What is the InChIKey of 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane?
The InChIKey is SBULGRWNAUJWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClIO/c1-10-4-3-5-11(6-10)7-15-12(2,8-13)9-14/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane?
1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane has a molecular weight of 344.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]-3-methylcyclohexane is sourced from PubChem (CID 165489389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).