(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one

C22H32O3 — CID 170570910

IUPAC(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C\C2C(C)CCC3C(C)CCCC23C)C(OC)=CC1=O
InChIInChI=1S/C22H32O3/c1-14-7-6-10-22(3)17(14)9-8-15(2)18(22)11-16-12-21(25-5)19(23)13-20(16)24-4/h11-15,17-18H,6-10H2,1-5H3/b16-11+
InChIKeyCPEIAYLXEXACOT-LFIBNONCSA-N
MW344.50 g/mol
LogP5.04
Rot. Bonds3

About (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one

(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 170570910) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID170570910
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C\C2C(C)CCC3C(C)CCCC23C)C(OC)=CC1=O
InChIInChI=1S/C22H32O3/c1-14-7-6-10-22(3)17(14)9-8-15(2)18(22)11-16-12-21(25-5)19(23)13-20(16)24-4/h11-15,17-18H,6-10H2,1-5H3/b16-11+
InChIKeyCPEIAYLXEXACOT-LFIBNONCSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one (CID 170570910) is (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one is COC1=C/C(=C\C2C(C)CCC3C(C)CCCC23C)C(OC)=CC1=O.
What is the InChIKey of (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is CPEIAYLXEXACOT-LFIBNONCSA-N. The full InChI is InChI=1S/C22H32O3/c1-14-7-6-10-22(3)17(14)9-8-15(2)18(22)11-16-12-21(25-5)19(23)13-20(16)24-4/h11-15,17-18H,6-10H2,1-5H3/b16-11+.
What are the key properties of (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one?
(4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 344.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl)methylidene]-2,5-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 170570910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).