2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

C18H22O3 — CID 11129889

IUPAC2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(/C=C2\CCCC3CCCCC23)C1=O
InChIInChI=1S/C18H22O3/c1-21-17-11-15(19)10-14(18(17)20)9-13-7-4-6-12-5-2-3-8-16(12)13/h9-12,16H,2-8H2,1H3/b13-9+
InChIKeyGHGGSEOJMIIUDQ-UKTHLTGXSA-N
MW286.37 g/mol
LogP3.51
Rot. Bonds2

About 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11129889) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11129889
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(/C=C2\CCCC3CCCCC23)C1=O
InChIInChI=1S/C18H22O3/c1-21-17-11-15(19)10-14(18(17)20)9-13-7-4-6-12-5-2-3-8-16(12)13/h9-12,16H,2-8H2,1H3/b13-9+
InChIKeyGHGGSEOJMIIUDQ-UKTHLTGXSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 11129889) is 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(/C=C2\CCCC3CCCCC23)C1=O.
What is the InChIKey of 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is GHGGSEOJMIIUDQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H22O3/c1-21-17-11-15(19)10-14(18(17)20)9-13-7-4-6-12-5-2-3-8-16(12)13/h9-12,16H,2-8H2,1H3/b13-9+.
What are the key properties of 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 286.37 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidenemethyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11129889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).