2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione

C16H24O4 — CID 11780922

IUPAC2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCOCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-20-12-13-10-14(17)11-15(19-2)16(13)18/h10-11H,3-9,12H2,1-2H3
InChIKeyNOGOOCMCTQRZRE-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.97
Rot. Bonds10

About 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11780922) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11780922
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCOCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-20-12-13-10-14(17)11-15(19-2)16(13)18/h10-11H,3-9,12H2,1-2H3
InChIKeyNOGOOCMCTQRZRE-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
CID 154496180
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
2-(decoxymethyl)-5-methoxy-1H-pyridin-4-one
CID 13376046
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 11780922) is 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCOCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NOGOOCMCTQRZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-20-12-13-10-14(17)11-15(19-2)16(13)18/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.36 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11780922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).