(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione

C14H18O3 — CID 10933414

IUPAC(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione
SMILESCO/C1=C/C(=O)CCCC2=C1C(=O)CCC2C
InChIInChI=1S/C14H18O3/c1-9-6-7-12(16)14-11(9)5-3-4-10(15)8-13(14)17-2/h8-9H,3-7H2,1-2H3/b13-8+
InChIKeyNUKNIQFWNBUDDU-MDWZMJQESA-N
MW234.29 g/mol
LogP2.57
Rot. Bonds1

About (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione

(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione (PubChem CID 10933414) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione.

Molecular Properties

Compound Name(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione
PubChem CID10933414
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione
SMILESCO/C1=C/C(=O)CCCC2=C1C(=O)CCC2C
InChIInChI=1S/C14H18O3/c1-9-6-7-12(16)14-11(9)5-3-4-10(15)8-13(14)17-2/h8-9H,3-7H2,1-2H3/b13-8+
InChIKeyNUKNIQFWNBUDDU-MDWZMJQESA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione with MolForge

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Related Compounds

(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 101324804
(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
(9R)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007671
(5S)-2-methoxy-6,6-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135013990
(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
CID 135014228
2-Methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135039808
2-(Cyclohexen-1-yl)-4-methoxy-4-methylcyclopent-2-en-1-one
CID 139248711
9-Methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007670
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
3-(2,4-Dimethyl-6-oxocyclohexen-1-yl)-7,8-dihydroisochromen-6-one
CID 58491585
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 68424034
1-(5-Bromo-2,5-dimethoxyphenyl)-4-cyclohexyl-1-butanone
CID 69871987

Frequently Asked Questions

What is the IUPAC name of (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione?
The IUPAC name of (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione (CID 10933414) is (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione.
What is the SMILES notation for (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione?
The canonical SMILES for (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione is CO/C1=C/C(=O)CCCC2=C1C(=O)CCC2C.
What is the InChIKey of (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione?
The InChIKey is NUKNIQFWNBUDDU-MDWZMJQESA-N. The full InChI is InChI=1S/C14H18O3/c1-9-6-7-12(16)14-11(9)5-3-4-10(15)8-13(14)17-2/h8-9H,3-7H2,1-2H3/b13-8+.
What are the key properties of (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione?
(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione has a molecular weight of 234.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione is sourced from PubChem (CID 10933414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).