1-iodo-4-(tripropoxymethyl)dodecane

C22H45IO3 — CID 151194630

IUPAC1-iodo-4-(tripropoxymethyl)dodecane
SMILESCCCCCCCCC(CCCI)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C22H45IO3/c1-5-9-10-11-12-13-15-21(16-14-17-23)22(24-18-6-2,25-19-7-3)26-20-8-4/h21H,5-20H2,1-4H3
InChIKeyNHAMQWJBIVIYLU-UHFFFAOYSA-N
MW484.50 g/mol
LogP7.50
Rot. Bonds20

About 1-iodo-4-(tripropoxymethyl)dodecane

1-iodo-4-(tripropoxymethyl)dodecane (PubChem CID 151194630) has the molecular formula C22H45IO3 and a molecular weight of 484.50 g/mol. Its IUPAC name is 1-iodo-4-(tripropoxymethyl)dodecane.

Molecular Properties

Compound Name1-iodo-4-(tripropoxymethyl)dodecane
PubChem CID151194630
Molecular FormulaC22H45IO3
Molecular Weight484.50 g/mol
Exact Mass484.24
IUPAC Name1-iodo-4-(tripropoxymethyl)dodecane
SMILESCCCCCCCCC(CCCI)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C22H45IO3/c1-5-9-10-11-12-13-15-21(16-14-17-23)22(24-18-6-2,25-19-7-3)26-20-8-4/h21H,5-20H2,1-4H3
InChIKeyNHAMQWJBIVIYLU-UHFFFAOYSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-iodo-4-(tripropoxymethyl)dodecane 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

1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
1-(1-ethoxyethoxy)-4-(tripropoxymethyl)dodecane
CID 150837931
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
11-(tributoxymethyl)nonadec-1-ene
CID 151298820
5-(tripropoxymethyl)tridec-1-enylbenzene
CID 152662617
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
6-(trimethoxymethyl)tridecane
CID 151806345

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(tripropoxymethyl)dodecane?
The IUPAC name of 1-iodo-4-(tripropoxymethyl)dodecane (CID 151194630) is 1-iodo-4-(tripropoxymethyl)dodecane.
What is the SMILES notation for 1-iodo-4-(tripropoxymethyl)dodecane?
The canonical SMILES for 1-iodo-4-(tripropoxymethyl)dodecane is CCCCCCCCC(CCCI)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1-iodo-4-(tripropoxymethyl)dodecane?
The InChIKey is NHAMQWJBIVIYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45IO3/c1-5-9-10-11-12-13-15-21(16-14-17-23)22(24-18-6-2,25-19-7-3)26-20-8-4/h21H,5-20H2,1-4H3.
What are the key properties of 1-iodo-4-(tripropoxymethyl)dodecane?
1-iodo-4-(tripropoxymethyl)dodecane has a molecular weight of 484.50 g/mol, XLogP of 7.50, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(tripropoxymethyl)dodecane is sourced from PubChem (CID 151194630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).