3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one

C21H26O4 — CID 70588824

IUPAC3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1(OCCCCCC(O)O)C=CC=CC1)c1ccccc1
InChIInChI=1S/C21H26O4/c22-19(18-10-4-1-5-11-18)13-16-21(14-7-3-8-15-21)25-17-9-2-6-12-20(23)24/h1,3-5,7-8,10-11,13-14,16,20,23-24H,2,6,9,12,15,17H2
InChIKeyWGOTWQQFVGZXNJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.57
Rot. Bonds10

About 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one

3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 70588824) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
PubChem CID70588824
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESO=C(C=CC1(OCCCCCC(O)O)C=CC=CC1)c1ccccc1
InChIInChI=1S/C21H26O4/c22-19(18-10-4-1-5-11-18)13-16-21(14-7-3-8-15-21)25-17-9-2-6-12-20(23)24/h1,3-5,7-8,10-11,13-14,16,20,23-24H,2,6,9,12,15,17H2
InChIKeyWGOTWQQFVGZXNJ-UHFFFAOYSA-N
XLogP3.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethanone, 1-phenyl-, dihydroxy deriv.
CID 99611
(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
CID 5468230
ss-Hydroxymethyl chalcone
CID 137653293
Ralfuranone K
CID 102358956
(2R)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
CID 11055261
5,6-Dihydro-6-(2-hydroxy-4-oxo-6-phenyl-5-hexenyl)-2h-pyran-2-one
CID 495689
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
9-Hydroxynonyl benzoate
CID 19915374
Methoxydihydrochalcone
CID 68655926
2,4-Dihydroxy-4-methoxydihydrochalcone
CID 129704180
(Benzoyloxy)undecanol
CID 129753941
4-Hydroxyl-2,4,6-trimethoxy dihydrochalcone
CID 129823559

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one (CID 70588824) is 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is O=C(C=CC1(OCCCCCC(O)O)C=CC=CC1)c1ccccc1.
What is the InChIKey of 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is WGOTWQQFVGZXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c22-19(18-10-4-1-5-11-18)13-16-21(14-7-3-8-15-21)25-17-9-2-6-12-20(23)24/h1,3-5,7-8,10-11,13-14,16,20,23-24H,2,6,9,12,15,17H2.
What are the key properties of 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one?
3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 342.44 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,6-dihydroxyhexoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 70588824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).