4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate

C12H21IO4 — CID 163933560

IUPAC4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCCCCO[I+][O-])CC1
InChIInChI=1S/C12H21IO4/c1-10-4-6-11(7-5-10)12(14)16-8-2-3-9-17-13-15/h10-11H,2-9H2,1H3
InChIKeyRKTUOTSKGCUOJU-UHFFFAOYSA-N
MW356.20 g/mol
LogP-1.57
Rot. Bonds7

About 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate

4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate (PubChem CID 163933560) has the molecular formula C12H21IO4 and a molecular weight of 356.20 g/mol. Its IUPAC name is 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate
PubChem CID163933560
Molecular FormulaC12H21IO4
Molecular Weight356.20 g/mol
Exact Mass356.05
IUPAC Name4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCCCCO[I+][O-])CC1
InChIInChI=1S/C12H21IO4/c1-10-4-6-11(7-5-10)12(14)16-8-2-3-9-17-13-15/h10-11H,2-9H2,1H3
InChIKeyRKTUOTSKGCUOJU-UHFFFAOYSA-N
XLogP-1.57
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromobutyl 4-methylcyclohexane-1-carboxylate
CID 143676198
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
nonyl cyclopentanecarboxylate
CID 575427
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866

Frequently Asked Questions

What is the IUPAC name of 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate (CID 163933560) is 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OCCCCO[I+][O-])CC1.
What is the InChIKey of 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is RKTUOTSKGCUOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO4/c1-10-4-6-11(7-5-10)12(14)16-8-2-3-9-17-13-15/h10-11H,2-9H2,1H3.
What are the key properties of 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate?
4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 356.20 g/mol, XLogP of -1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 163933560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).