(1-methylcyclohexyl) 3-iodopropanoate

C10H17IO2 — CID 134285867

IUPAC(1-methylcyclohexyl) 3-iodopropanoate
SMILESCC1(OC(=O)CCI)CCCCC1
InChIInChI=1S/C10H17IO2/c1-10(6-3-2-4-7-10)13-9(12)5-8-11/h2-8H2,1H3
InChIKeyAQVDBZWASLUEMF-UHFFFAOYSA-N
MW296.15 g/mol
LogP3.08
Rot. Bonds3

About (1-methylcyclohexyl) 3-iodopropanoate

(1-methylcyclohexyl) 3-iodopropanoate (PubChem CID 134285867) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is (1-methylcyclohexyl) 3-iodopropanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 3-iodopropanoate
PubChem CID134285867
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name(1-methylcyclohexyl) 3-iodopropanoate
SMILESCC1(OC(=O)CCI)CCCCC1
InChIInChI=1S/C10H17IO2/c1-10(6-3-2-4-7-10)13-9(12)5-8-11/h2-8H2,1H3
InChIKeyAQVDBZWASLUEMF-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 53.08
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

1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
CID 147929814
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
bis(1-methylcyclohexyl) oxalate
CID 154101354
3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 69279413
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
(1-methylcyclohexyl) acetate;propane
CID 143035856
tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 154107750
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829
methyl (1-methylcycloheptyl) carbonate
CID 172553116
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methoxyacetate
CID 58100469
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 3-iodopropanoate?
The IUPAC name of (1-methylcyclohexyl) 3-iodopropanoate (CID 134285867) is (1-methylcyclohexyl) 3-iodopropanoate.
What is the SMILES notation for (1-methylcyclohexyl) 3-iodopropanoate?
The canonical SMILES for (1-methylcyclohexyl) 3-iodopropanoate is CC1(OC(=O)CCI)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 3-iodopropanoate?
The InChIKey is AQVDBZWASLUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO2/c1-10(6-3-2-4-7-10)13-9(12)5-8-11/h2-8H2,1H3.
What are the key properties of (1-methylcyclohexyl) 3-iodopropanoate?
(1-methylcyclohexyl) 3-iodopropanoate has a molecular weight of 296.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 3-iodopropanoate is sourced from PubChem (CID 134285867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).