2-heptyl-5-methoxynaphthalene-1,4-dione

C18H22O3 — CID 86065569

IUPAC2-heptyl-5-methoxynaphthalene-1,4-dione
SMILESCCCCCCCC1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C18H22O3/c1-3-4-5-6-7-9-13-12-15(19)17-14(18(13)20)10-8-11-16(17)21-2/h8,10-12H,3-7,9H2,1-2H3
InChIKeyQPEKOWJGYQIOKY-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.36
Rot. Bonds7

About 2-heptyl-5-methoxynaphthalene-1,4-dione

2-heptyl-5-methoxynaphthalene-1,4-dione (PubChem CID 86065569) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-heptyl-5-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-heptyl-5-methoxynaphthalene-1,4-dione
PubChem CID86065569
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-heptyl-5-methoxynaphthalene-1,4-dione
SMILESCCCCCCCC1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C18H22O3/c1-3-4-5-6-7-9-13-12-15(19)17-14(18(13)20)10-8-11-16(17)21-2/h8,10-12H,3-7,9H2,1-2H3
InChIKeyQPEKOWJGYQIOKY-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
CID 162641575
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
CID 127037031
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate
CID 154707306
1,5-dimethoxyfluoren-9-one
CID 19594782

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-heptyl-5-methoxynaphthalene-1,4-dione (CID 86065569) is 2-heptyl-5-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-heptyl-5-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-heptyl-5-methoxynaphthalene-1,4-dione is CCCCCCCC1=CC(=O)c2c(OC)cccc2C1=O.
What is the InChIKey of 2-heptyl-5-methoxynaphthalene-1,4-dione?
The InChIKey is QPEKOWJGYQIOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-4-5-6-7-9-13-12-15(19)17-14(18(13)20)10-8-11-16(17)21-2/h8,10-12H,3-7,9H2,1-2H3.
What are the key properties of 2-heptyl-5-methoxynaphthalene-1,4-dione?
2-heptyl-5-methoxynaphthalene-1,4-dione has a molecular weight of 286.37 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 86065569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).