1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one

C22H26O2 — CID 91526577

IUPAC1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one
SMILESC=C(CCC(=O)C=Cc1ccccc1)C1CC=C(C(=O)CC)CC1
InChIInChI=1S/C22H26O2/c1-3-22(24)20-13-11-19(12-14-20)17(2)9-15-21(23)16-10-18-7-5-4-6-8-18/h4-8,10,13,16,19H,2-3,9,11-12,14-15H2,1H3
InChIKeyIEUCRIQKLCTCSP-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.31
Rot. Bonds8

About 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one

1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one (PubChem CID 91526577) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one.

Molecular Properties

Compound Name1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one
PubChem CID91526577
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one
SMILESC=C(CCC(=O)C=Cc1ccccc1)C1CC=C(C(=O)CC)CC1
InChIInChI=1S/C22H26O2/c1-3-22(24)20-13-11-19(12-14-20)17(2)9-15-21(23)16-10-18-7-5-4-6-8-18/h4-8,10,13,16,19H,2-3,9,11-12,14-15H2,1H3
InChIKeyIEUCRIQKLCTCSP-UHFFFAOYSA-N
XLogP5.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-1-phenyltetradec-1-en-3-one
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1-phenylundec-1-en-3-one
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2-methylidene-6-oxo-8-phenyloct-7-enoic acid
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(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
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(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
(E)-N-iodo-3-phenyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-en-1-amine
CID 130380264
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one?
The IUPAC name of 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one (CID 91526577) is 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one.
What is the SMILES notation for 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one?
The canonical SMILES for 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one is C=C(CCC(=O)C=Cc1ccccc1)C1CC=C(C(=O)CC)CC1.
What is the InChIKey of 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one?
The InChIKey is IEUCRIQKLCTCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-3-22(24)20-13-11-19(12-14-20)17(2)9-15-21(23)16-10-18-7-5-4-6-8-18/h4-8,10,13,16,19H,2-3,9,11-12,14-15H2,1H3.
What are the key properties of 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one?
1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one has a molecular weight of 322.45 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(4-propanoylcyclohex-3-en-1-yl)hepta-1,6-dien-3-one is sourced from PubChem (CID 91526577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).