1-iodo-5-(tripropoxymethyl)tridecane

C23H47IO3 — CID 150356922

IUPAC1-iodo-5-(tripropoxymethyl)tridecane
SMILESCCCCCCCCC(CCCCI)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C23H47IO3/c1-5-9-10-11-12-13-16-22(17-14-15-18-24)23(25-19-6-2,26-20-7-3)27-21-8-4/h22H,5-21H2,1-4H3
InChIKeyGUXLBFRTEMJQNZ-UHFFFAOYSA-N
MW498.53 g/mol
LogP7.89
Rot. Bonds21

About 1-iodo-5-(tripropoxymethyl)tridecane

1-iodo-5-(tripropoxymethyl)tridecane (PubChem CID 150356922) has the molecular formula C23H47IO3 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-iodo-5-(tripropoxymethyl)tridecane.

Molecular Properties

Compound Name1-iodo-5-(tripropoxymethyl)tridecane
PubChem CID150356922
Molecular FormulaC23H47IO3
Molecular Weight498.53 g/mol
Exact Mass498.26
IUPAC Name1-iodo-5-(tripropoxymethyl)tridecane
SMILESCCCCCCCCC(CCCCI)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C23H47IO3/c1-5-9-10-11-12-13-16-22(17-14-15-18-24)23(25-19-6-2,26-20-7-3)27-21-8-4/h22H,5-21H2,1-4H3
InChIKeyGUXLBFRTEMJQNZ-UHFFFAOYSA-N
XLogP7.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 57.89
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'}

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Related Compounds

1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
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-5-(tripropoxymethyl)tridecane?
The IUPAC name of 1-iodo-5-(tripropoxymethyl)tridecane (CID 150356922) is 1-iodo-5-(tripropoxymethyl)tridecane.
What is the SMILES notation for 1-iodo-5-(tripropoxymethyl)tridecane?
The canonical SMILES for 1-iodo-5-(tripropoxymethyl)tridecane is CCCCCCCCC(CCCCI)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1-iodo-5-(tripropoxymethyl)tridecane?
The InChIKey is GUXLBFRTEMJQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47IO3/c1-5-9-10-11-12-13-16-22(17-14-15-18-24)23(25-19-6-2,26-20-7-3)27-21-8-4/h22H,5-21H2,1-4H3.
What are the key properties of 1-iodo-5-(tripropoxymethyl)tridecane?
1-iodo-5-(tripropoxymethyl)tridecane has a molecular weight of 498.53 g/mol, XLogP of 7.89, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5-(tripropoxymethyl)tridecane is sourced from PubChem (CID 150356922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).