1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one

C16H23NO3 — CID 54556535

IUPAC1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one
SMILESCN(C)CCCCCC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H23NO3/c1-17(2)11-5-3-4-6-14(18)9-7-13-8-10-15(19)16(20)12-13/h7-10,12,19-20H,3-6,11H2,1-2H3
InChIKeyZNNYXUNSQXDZQT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.80
Rot. Bonds8

About 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one

1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one (PubChem CID 54556535) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one
PubChem CID54556535
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one
SMILESCN(C)CCCCCC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H23NO3/c1-17(2)11-5-3-4-6-14(18)9-7-13-8-10-15(19)16(20)12-13/h7-10,12,19-20H,3-6,11H2,1-2H3
InChIKeyZNNYXUNSQXDZQT-UHFFFAOYSA-N
XLogP2.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride
CID 21228695
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
CID 54237257
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one (CID 54556535) is 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one is CN(C)CCCCCC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one?
The InChIKey is ZNNYXUNSQXDZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(2)11-5-3-4-6-14(18)9-7-13-8-10-15(19)16(20)12-13/h7-10,12,19-20H,3-6,11H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one?
1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one has a molecular weight of 277.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-8-(dimethylamino)oct-1-en-3-one is sourced from PubChem (CID 54556535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).