[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate

C15H27IO3 — CID 129121918

IUPAC[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CCC(C(O)(CC)CC)CC1
InChIInChI=1S/C15H27IO3/c1-4-13(16)14(17)19-12-9-7-11(8-10-12)15(18,5-2)6-3/h11-13,18H,4-10H2,1-3H3
InChIKeyMVOYGSLPVKMGRE-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.85
Rot. Bonds6

About [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate

[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate (PubChem CID 129121918) has the molecular formula C15H27IO3 and a molecular weight of 382.28 g/mol. Its IUPAC name is [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate.

Molecular Properties

Compound Name[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate
PubChem CID129121918
Molecular FormulaC15H27IO3
Molecular Weight382.28 g/mol
Exact Mass382.10
IUPAC Name[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CCC(C(O)(CC)CC)CC1
InChIInChI=1S/C15H27IO3/c1-4-13(16)14(17)19-12-9-7-11(8-10-12)15(18,5-2)6-3/h11-13,18H,4-10H2,1-3H3
InChIKeyMVOYGSLPVKMGRE-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate?
The IUPAC name of [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate (CID 129121918) is [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate.
What is the SMILES notation for [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate?
The canonical SMILES for [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate is CCC(I)C(=O)OC1CCC(C(O)(CC)CC)CC1.
What is the InChIKey of [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate?
The InChIKey is MVOYGSLPVKMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27IO3/c1-4-13(16)14(17)19-12-9-7-11(8-10-12)15(18,5-2)6-3/h11-13,18H,4-10H2,1-3H3.
What are the key properties of [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate?
[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate has a molecular weight of 382.28 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate is sourced from PubChem (CID 129121918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).