benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate

C22H26O4 — CID 161019757

IUPACbenzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
SMILESC=CCC(O)c1ccccc1.C=CCOC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C10H12O.C7H6O.C5H8O2/c1-2-6-10(11)9-7-4-3-5-8-9;8-6-7-4-2-1-3-5-7;1-3-4-7-5(2)6/h2-5,7-8,10-11H,1,6H2;1-6H;3H,1,4H2,2H3
InChIKeyTYFBDEXZIFYMOS-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.53
Rot. Bonds6

About benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate

benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate (PubChem CID 161019757) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate.

Molecular Properties

Compound Namebenzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
PubChem CID161019757
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namebenzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
SMILESC=CCC(O)c1ccccc1.C=CCOC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C10H12O.C7H6O.C5H8O2/c1-2-6-10(11)9-7-4-3-5-8-9;8-6-7-4-2-1-3-5-7;1-3-4-7-5(2)6/h2-5,7-8,10-11H,1,6H2;1-6H;3H,1,4H2,2H3
InChIKeyTYFBDEXZIFYMOS-UHFFFAOYSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
CID 162264525
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229
benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160630591
naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate
CID 159972832
ethyl 3-phenylhex-5-enoate
CID 11481375
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
acetyloxymethyl 2-(3-ethenylphenyl)propanoate
CID 58973618
butan-2-one;prop-2-enyl acetate
CID 118347758

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate?
The IUPAC name of benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate (CID 161019757) is benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate.
What is the SMILES notation for benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate?
The canonical SMILES for benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate is C=CCC(O)c1ccccc1.C=CCOC(C)=O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate?
The InChIKey is TYFBDEXZIFYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C7H6O.C5H8O2/c1-2-6-10(11)9-7-4-3-5-8-9;8-6-7-4-2-1-3-5-7;1-3-4-7-5(2)6/h2-5,7-8,10-11H,1,6H2;1-6H;3H,1,4H2,2H3.
What are the key properties of benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate?
benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate has a molecular weight of 354.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate is sourced from PubChem (CID 161019757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).