3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione

C17H18O3 — CID 71334548

IUPAC3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCC=CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C17H18O3/c1-2-3-4-5-6-11-14-15(18)12-9-7-8-10-13(12)16(19)17(14)20/h6-11,18H,2-5H2,1H3
InChIKeyYYCUBWQCPSYKJC-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.86
Rot. Bonds5

About 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione

3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione (PubChem CID 71334548) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
PubChem CID71334548
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCC=CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C17H18O3/c1-2-3-4-5-6-11-14-15(18)12-9-7-8-10-13(12)16(19)17(14)20/h6-11,18H,2-5H2,1H3
InChIKeyYYCUBWQCPSYKJC-UHFFFAOYSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(5,5-dimethylhex-1-enyl)-4-hydroxynaphthalene-1,2-dione
CID 67591971
4-hydroxy-3-[(Z)-prop-1-enyl]naphthalene-1,2-dione
CID 21160878
4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
CID 6477675
(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate
CID 139629478
5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 141059880
[(E)-octadec-1-enyl]benzene
CID 22722345
3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
CID 154366158
oct-1-enylbenzene;phosphoric acid
CID 159316508
3-dec-1-enyl-2-(2-hydroxyphenyl)phenol
CID 139606032
3-dodec-1-enyl-2-(2-hydroxyphenyl)phenol
CID 139606033
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025

Frequently Asked Questions

What is the IUPAC name of 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione (CID 71334548) is 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione is CCCCCC=CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione?
The InChIKey is YYCUBWQCPSYKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-3-4-5-6-11-14-15(18)12-9-7-8-10-13(12)16(19)17(14)20/h6-11,18H,2-5H2,1H3.
What are the key properties of 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione?
3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione has a molecular weight of 270.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 71334548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).