acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one

C17H18O3 — CID 175178095

IUPACacetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
SMILESCC(=O)O.O=C(C=CC1C=CC=CC1)c1ccccc1
InChIInChI=1S/C15H14O.C2H4O2/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2(3)4/h1-7,9-13H,8H2;1H3,(H,3,4)
InChIKeyUHXJAKCRARICSP-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.65
Rot. Bonds3

About acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one

acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one (PubChem CID 175178095) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Nameacetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
PubChem CID175178095
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Nameacetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
SMILESCC(=O)O.O=C(C=CC1C=CC=CC1)c1ccccc1
InChIInChI=1S/C15H14O.C2H4O2/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2(3)4/h1-7,9-13H,8H2;1H3,(H,3,4)
InChIKeyUHXJAKCRARICSP-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 150975745
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 70580386
3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
CID 151227666
(E)-1-phenyl-3-(6-selanylidenecyclohexa-2,4-dien-1-yl)prop-2-en-1-one
CID 175705929
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 22239260
3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
CID 123267826
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
The IUPAC name of acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one (CID 175178095) is acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one.
What is the SMILES notation for acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
The canonical SMILES for acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one is CC(=O)O.O=C(C=CC1C=CC=CC1)c1ccccc1.
What is the InChIKey of acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
The InChIKey is UHXJAKCRARICSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C2H4O2/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2(3)4/h1-7,9-13H,8H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one?
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 175178095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).