1,1,1-tripropoxyicosan-2-one

C29H58O4 — CID 175008834

IUPAC1,1,1-tripropoxyicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCC(=O)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C29H58O4/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(30)29(31-25-6-2,32-26-7-3)33-27-8-4/h5-27H2,1-4H3
InChIKeyFWXRHVCHUMTOAS-UHFFFAOYSA-N
MW470.78 g/mol
LogP9.14
Rot. Bonds27

About 1,1,1-tripropoxyicosan-2-one

1,1,1-tripropoxyicosan-2-one (PubChem CID 175008834) has the molecular formula C29H58O4 and a molecular weight of 470.78 g/mol. Its IUPAC name is 1,1,1-tripropoxyicosan-2-one.

Molecular Properties

Compound Name1,1,1-tripropoxyicosan-2-one
PubChem CID175008834
Molecular FormulaC29H58O4
Molecular Weight470.78 g/mol
Exact Mass470.43
IUPAC Name1,1,1-tripropoxyicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCC(=O)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C29H58O4/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(30)29(31-25-6-2,32-26-7-3)33-27-8-4/h5-27H2,1-4H3
InChIKeyFWXRHVCHUMTOAS-UHFFFAOYSA-N
XLogP9.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-tripropoxyicosan-2-one 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

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
alpha-Ketostearic acid, ethyl ester
CID 619996
(4S)-4-hexyl-2,2-dimethyl-1,3-dioxan-5-one
CID 14335022
Ethyl nonadecanonoate
CID 9819338
Docosanoic acid docosonyl ester
CID 57159757
3-(Ethoxymethoxy)octan-2-one
CID 88003595
Methyl diacetoxystearate
CID 88100800
Butyl octadecaonoate
CID 129675923
Hexadeconoic acid ethyl ester
CID 129728771
Octyl epoxy stearate
CID 129867030
Adipic acid, nonyl 3-oxobut-2-yl ester
CID 91713614
Adipic acid, decyl 3-oxobut-2-yl ester
CID 91713628

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tripropoxyicosan-2-one?
The IUPAC name of 1,1,1-tripropoxyicosan-2-one (CID 175008834) is 1,1,1-tripropoxyicosan-2-one.
What is the SMILES notation for 1,1,1-tripropoxyicosan-2-one?
The canonical SMILES for 1,1,1-tripropoxyicosan-2-one is CCCCCCCCCCCCCCCCCCC(=O)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1,1,1-tripropoxyicosan-2-one?
The InChIKey is FWXRHVCHUMTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O4/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(30)29(31-25-6-2,32-26-7-3)33-27-8-4/h5-27H2,1-4H3.
What are the key properties of 1,1,1-tripropoxyicosan-2-one?
1,1,1-tripropoxyicosan-2-one has a molecular weight of 470.78 g/mol, XLogP of 9.14, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tripropoxyicosan-2-one is sourced from PubChem (CID 175008834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).