buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene

C17H22O2 — CID 175320174

IUPACbuta-1,3-diene;ethenyl acetate;prop-2-enylbenzene
SMILESC=CC=C.C=CCc1ccccc1.C=COC(C)=O
InChIInChI=1S/C9H10.C4H6O2.C4H6/c1-2-6-9-7-4-3-5-8-9;1-3-6-4(2)5;1-3-4-2/h2-5,7-8H,1,6H2;3H,1H2,2H3;3-4H,1-2H2
InChIKeyQUWWFCOXFJPKMB-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.47
Rot. Bonds4

About buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene

buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene (PubChem CID 175320174) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;ethenyl acetate;prop-2-enylbenzene
PubChem CID175320174
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namebuta-1,3-diene;ethenyl acetate;prop-2-enylbenzene
SMILESC=CC=C.C=CCc1ccccc1.C=COC(C)=O
InChIInChI=1S/C9H10.C4H6O2.C4H6/c1-2-6-9-7-4-3-5-8-9;1-3-6-4(2)5;1-3-4-2/h2-5,7-8H,1,6H2;3H,1H2,2H3;3-4H,1-2H2
InChIKeyQUWWFCOXFJPKMB-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl acetate;2-phenylacetic acid
CID 158502406
ethenoxymethylbenzene;ethenyl acetate
CID 70503458
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
prop-2-enylbenzene
CID 159998516
1-chloroethenylbenzene;ethenyl acetate
CID 174886349
[(E)-3-phenylprop-1-enyl] acetate
CID 13396779
CID 173215164
CID 173215164
prop-2-enylbenzene;dihydrochloride
CID 174768742
phosphane;prop-2-enylbenzene
CID 87328808
2-fluoroacetic acid;prop-2-enylbenzene
CID 174702554
chloroethene;ethenyl acetate;phenol
CID 162207546
benzene;hydroxy(oxo)phosphanium;prop-2-enylbenzene
CID 173443660

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene?
The IUPAC name of buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene (CID 175320174) is buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene.
What is the SMILES notation for buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene?
The canonical SMILES for buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene is C=CC=C.C=CCc1ccccc1.C=COC(C)=O.
What is the InChIKey of buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene?
The InChIKey is QUWWFCOXFJPKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C4H6O2.C4H6/c1-2-6-9-7-4-3-5-8-9;1-3-6-4(2)5;1-3-4-2/h2-5,7-8H,1,6H2;3H,1H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene?
buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene has a molecular weight of 258.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethenyl acetate;prop-2-enylbenzene is sourced from PubChem (CID 175320174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).