3,3-dibenzyl-4-ethoxypent-4-en-2-one

C21H24O2 — CID 12735122

IUPAC3,3-dibenzyl-4-ethoxypent-4-en-2-one
SMILESC=C(OCC)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H24O2/c1-4-23-18(3)21(17(2)22,15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14H,3-4,15-16H2,1-2H3
InChIKeySUDMUGMRXPSANK-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.60
Rot. Bonds8

About 3,3-dibenzyl-4-ethoxypent-4-en-2-one

3,3-dibenzyl-4-ethoxypent-4-en-2-one (PubChem CID 12735122) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3,3-dibenzyl-4-ethoxypent-4-en-2-one.

Molecular Properties

Compound Name3,3-dibenzyl-4-ethoxypent-4-en-2-one
PubChem CID12735122
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name3,3-dibenzyl-4-ethoxypent-4-en-2-one
SMILESC=C(OCC)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H24O2/c1-4-23-18(3)21(17(2)22,15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14H,3-4,15-16H2,1-2H3
InChIKeySUDMUGMRXPSANK-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3,3-dibenzyl-4-ethoxypent-4-en-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

ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
CID 159519000
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
2-benzyl-2-propylpropanediamide
CID 131715569

Frequently Asked Questions

What is the IUPAC name of 3,3-dibenzyl-4-ethoxypent-4-en-2-one?
The IUPAC name of 3,3-dibenzyl-4-ethoxypent-4-en-2-one (CID 12735122) is 3,3-dibenzyl-4-ethoxypent-4-en-2-one.
What is the SMILES notation for 3,3-dibenzyl-4-ethoxypent-4-en-2-one?
The canonical SMILES for 3,3-dibenzyl-4-ethoxypent-4-en-2-one is C=C(OCC)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O.
What is the InChIKey of 3,3-dibenzyl-4-ethoxypent-4-en-2-one?
The InChIKey is SUDMUGMRXPSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-4-23-18(3)21(17(2)22,15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of 3,3-dibenzyl-4-ethoxypent-4-en-2-one?
3,3-dibenzyl-4-ethoxypent-4-en-2-one has a molecular weight of 308.42 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibenzyl-4-ethoxypent-4-en-2-one is sourced from PubChem (CID 12735122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).