3-iodoprop-1-ene;1-pentoxypentane

C13H27IO — CID 87527581

IUPAC3-iodoprop-1-ene;1-pentoxypentane
SMILESC=CCI.CCCCCOCCCCC
InChIInChI=1S/C10H22O.C3H5I/c1-3-5-7-9-11-10-8-6-4-2;1-2-3-4/h3-10H2,1-2H3;2H,1,3H2
InChIKeyBNVUNLVCZYPFGU-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.99
Rot. Bonds9

About 3-iodoprop-1-ene;1-pentoxypentane

3-iodoprop-1-ene;1-pentoxypentane (PubChem CID 87527581) has the molecular formula C13H27IO and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-iodoprop-1-ene;1-pentoxypentane.

Molecular Properties

Compound Name3-iodoprop-1-ene;1-pentoxypentane
PubChem CID87527581
Molecular FormulaC13H27IO
Molecular Weight326.26 g/mol
Exact Mass326.11
IUPAC Name3-iodoprop-1-ene;1-pentoxypentane
SMILESC=CCI.CCCCCOCCCCC
InChIInChI=1S/C10H22O.C3H5I/c1-3-5-7-9-11-10-8-6-4-2;1-2-3-4/h3-10H2,1-2H3;2H,1,3H2
InChIKeyBNVUNLVCZYPFGU-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodoprop-1-ene;1-pentoxypentane with MolForge

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

Launch Full Analysis

Related Compounds

buta-1,3-diene;1-pentoxypentane
CID 87924219
1-prop-2-enoxypentane;zirconium
CID 175164581
ethene;1-prop-2-enoxypentane;hydrate
CID 174881313
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(3-iodopropoxy)dodecane
CID 10021003

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-1-ene;1-pentoxypentane?
The IUPAC name of 3-iodoprop-1-ene;1-pentoxypentane (CID 87527581) is 3-iodoprop-1-ene;1-pentoxypentane.
What is the SMILES notation for 3-iodoprop-1-ene;1-pentoxypentane?
The canonical SMILES for 3-iodoprop-1-ene;1-pentoxypentane is C=CCI.CCCCCOCCCCC.
What is the InChIKey of 3-iodoprop-1-ene;1-pentoxypentane?
The InChIKey is BNVUNLVCZYPFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C3H5I/c1-3-5-7-9-11-10-8-6-4-2;1-2-3-4/h3-10H2,1-2H3;2H,1,3H2.
What are the key properties of 3-iodoprop-1-ene;1-pentoxypentane?
3-iodoprop-1-ene;1-pentoxypentane has a molecular weight of 326.26 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-1-ene;1-pentoxypentane is sourced from PubChem (CID 87527581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).