1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one

C19H18O5 — CID 67804979

IUPAC1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
SMILESO=C(CC=Cc1ccc(O)c(O)c1)CC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H18O5/c20-15(5-1-3-13-7-9-16(21)18(23)11-13)6-2-4-14-8-10-17(22)19(24)12-14/h1-4,7-12,21-24H,5-6H2
InChIKeyHBPUKNLAXYTHQW-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.58
Rot. Bonds6

About 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one

1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one (PubChem CID 67804979) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one.

Molecular Properties

Compound Name1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
PubChem CID67804979
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
SMILESO=C(CC=Cc1ccc(O)c(O)c1)CC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H18O5/c20-15(5-1-3-13-7-9-16(21)18(23)11-13)6-2-4-14-8-10-17(22)19(24)12-14/h1-4,7-12,21-24H,5-6H2
InChIKeyHBPUKNLAXYTHQW-UHFFFAOYSA-N
XLogP3.58
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
CID 169438017
4-[(E)-hept-1-enyl]benzene-1,2-diol
CID 19968505
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008
4-(19-aminononadec-1-enyl)benzene-1,2-diol
CID 67683385
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one?
The IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one (CID 67804979) is 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one.
What is the SMILES notation for 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one?
The canonical SMILES for 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one is O=C(CC=Cc1ccc(O)c(O)c1)CC=Cc1ccc(O)c(O)c1.
What is the InChIKey of 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one?
The InChIKey is HBPUKNLAXYTHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c20-15(5-1-3-13-7-9-16(21)18(23)11-13)6-2-4-14-8-10-17(22)19(24)12-14/h1-4,7-12,21-24H,5-6H2.
What are the key properties of 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one?
1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one has a molecular weight of 326.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one is sourced from PubChem (CID 67804979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).