1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate

C16H27IO4 — CID 129121555

IUPAC1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OC(CC1(O)CCCC1)C1(O)CCCC1
InChIInChI=1S/C16H27IO4/c1-2-12(17)14(18)21-13(16(20)9-5-6-10-16)11-15(19)7-3-4-8-15/h12-13,19-20H,2-11H2,1H3
InChIKeyIUCQXLOFJNVCJP-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.11
Rot. Bonds6

About 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate

1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate (PubChem CID 129121555) has the molecular formula C16H27IO4 and a molecular weight of 410.29 g/mol. Its IUPAC name is 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate.

Molecular Properties

Compound Name1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
PubChem CID129121555
Molecular FormulaC16H27IO4
Molecular Weight410.29 g/mol
Exact Mass410.10
IUPAC Name1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OC(CC1(O)CCCC1)C1(O)CCCC1
InChIInChI=1S/C16H27IO4/c1-2-12(17)14(18)21-13(16(20)9-5-6-10-16)11-15(19)7-3-4-8-15/h12-13,19-20H,2-11H2,1H3
InChIKeyIUCQXLOFJNVCJP-UHFFFAOYSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-bis(1-hydroxycyclopentyl)ethyl 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 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate?
The IUPAC name of 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate (CID 129121555) is 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate.
What is the SMILES notation for 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate?
The canonical SMILES for 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate is CCC(I)C(=O)OC(CC1(O)CCCC1)C1(O)CCCC1.
What is the InChIKey of 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate?
The InChIKey is IUCQXLOFJNVCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IO4/c1-2-12(17)14(18)21-13(16(20)9-5-6-10-16)11-15(19)7-3-4-8-15/h12-13,19-20H,2-11H2,1H3.
What are the key properties of 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate?
1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate has a molecular weight of 410.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate is sourced from PubChem (CID 129121555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).