4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one

C20H38O5 — CID 152681291

IUPAC4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one
SMILESC=CC(=O)C(CCCCCCC)C(CCC)(OC)C(OC)(OC)OC
InChIInChI=1S/C20H38O5/c1-8-11-12-13-14-15-17(18(21)10-3)19(22-4,16-9-2)20(23-5,24-6)25-7/h10,17H,3,8-9,11-16H2,1-2,4-7H3
InChIKeyZNPDEVHXRIYHJJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.50
Rot. Bonds16

About 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one

4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one (PubChem CID 152681291) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one.

Molecular Properties

Compound Name4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one
PubChem CID152681291
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one
SMILESC=CC(=O)C(CCCCCCC)C(CCC)(OC)C(OC)(OC)OC
InChIInChI=1S/C20H38O5/c1-8-11-12-13-14-15-17(18(21)10-3)19(22-4,16-9-2)20(23-5,24-6)25-7/h10,17H,3,8-9,11-16H2,1-2,4-7H3
InChIKeyZNPDEVHXRIYHJJ-UHFFFAOYSA-N
XLogP4.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-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

4-methylnon-1-en-3-one
CID 24974485
4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
CID 140975481
4-aminononadec-1-en-3-one
CID 141408197
4-aminotridec-1-en-3-one
CID 168863817
4,4-diamino-5-butylocta-1,7-diene-3,6-dione
CID 23358639
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
2-(1,1-dimethoxyethyl)decyl prop-2-enoate
CID 150928265
octadecan-6-yl prop-2-enoate
CID 91523695
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
CID 140975482
N-tridecan-5-ylprop-2-enamide
CID 141277245
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one?
The IUPAC name of 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one (CID 152681291) is 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one.
What is the SMILES notation for 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one?
The canonical SMILES for 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one is C=CC(=O)C(CCCCCCC)C(CCC)(OC)C(OC)(OC)OC.
What is the InChIKey of 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one?
The InChIKey is ZNPDEVHXRIYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-8-11-12-13-14-15-17(18(21)10-3)19(22-4,16-9-2)20(23-5,24-6)25-7/h10,17H,3,8-9,11-16H2,1-2,4-7H3.
What are the key properties of 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one?
4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one has a molecular weight of 358.52 g/mol, XLogP of 4.50, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2-tetramethoxypentan-2-yl)undec-1-en-3-one is sourced from PubChem (CID 152681291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).