(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one

C19H28O3 — CID 174895321

IUPAC(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
SMILESCC(=O)C(C)O.CCCCCC/C(C=O)=C\c1ccccc1
InChIInChI=1S/C15H20O.C4H8O2/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14;1-3(5)4(2)6/h5,7-10,12-13H,2-4,6,11H2,1H3;3,5H,1-2H3/b15-12+;
InChIKeyUWBVYBBGACSRAT-JRUHLWALSA-N
MW304.43 g/mol
LogP4.20
Rot. Bonds8

About (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one

(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one (PubChem CID 174895321) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one.

Molecular Properties

Compound Name(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
PubChem CID174895321
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
SMILESCC(=O)C(C)O.CCCCCC/C(C=O)=C\c1ccccc1
InChIInChI=1S/C15H20O.C4H8O2/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14;1-3(5)4(2)6/h5,7-10,12-13H,2-4,6,11H2,1H3;3,5H,1-2H3/b15-12+;
InChIKeyUWBVYBBGACSRAT-JRUHLWALSA-N
XLogP4.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-benzylideneoctanal;3-hydroxybutan-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

(2E)-2-benzylideneheptanoic acid
CID 14318164
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
(E,4Z)-4-benzylidene-2-methyldec-2-en-1-ol
CID 135262709
(2E)-2-[(2-methylphenyl)methylidene]nonanal
CID 118666956
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
(NZ)-N-[(2E)-2-benzylideneheptylidene]hydroxylamine
CID 5356023
heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
CID 142518237
2-benzylideneicosanamide
CID 167436455
(4E)-4-benzylidenedec-1-en-3-ol
CID 15013196
(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid
CID 22851218

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one?
The IUPAC name of (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one (CID 174895321) is (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one.
What is the SMILES notation for (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one?
The canonical SMILES for (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one is CC(=O)C(C)O.CCCCCC/C(C=O)=C\c1ccccc1.
What is the InChIKey of (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one?
The InChIKey is UWBVYBBGACSRAT-JRUHLWALSA-N. The full InChI is InChI=1S/C15H20O.C4H8O2/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14;1-3(5)4(2)6/h5,7-10,12-13H,2-4,6,11H2,1H3;3,5H,1-2H3/b15-12+;.
What are the key properties of (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one?
(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one has a molecular weight of 304.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylideneoctanal;3-hydroxybutan-2-one is sourced from PubChem (CID 174895321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).