(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene

C22H36O2 — CID 59887787

IUPAC(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESCOC1C/C(=C/C=C2\CCCC3(C)C(C)CCC23)C(C)C(OC)C1
InChIInChI=1S/C22H36O2/c1-15-8-11-20-17(7-6-12-22(15,20)3)9-10-18-13-19(23-4)14-21(24-5)16(18)2/h9-10,15-16,19-21H,6-8,11-14H2,1-5H3/b17-9+,18-10-
InChIKeyWEUAMKXUKYCSNI-XXGRXQMWSA-N
MW332.53 g/mol
LogP5.54
Rot. Bonds3

About (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene

(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 59887787) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID59887787
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESCOC1C/C(=C/C=C2\CCCC3(C)C(C)CCC23)C(C)C(OC)C1
InChIInChI=1S/C22H36O2/c1-15-8-11-20-17(7-6-12-22(15,20)3)9-10-18-13-19(23-4)14-21(24-5)16(18)2/h9-10,15-16,19-21H,6-8,11-14H2,1-5H3/b17-9+,18-10-
InChIKeyWEUAMKXUKYCSNI-XXGRXQMWSA-N
XLogP5.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Related Compounds

(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 157093451
(4E)-1,7a-dimethyl-4-[(2Z)-2-[(3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59079208
1,7a-dimethyl-4-[2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 123864823
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
CID 59084013
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
trans-(1R,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methoxycyclohexan-1-ol
CID 134602966
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(2-methylbutan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methoxy-2-methylidenecyclohexyl]methanol
CID 88936807
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene (CID 59887787) is (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene is COC1C/C(=C/C=C2\CCCC3(C)C(C)CCC23)C(C)C(OC)C1.
What is the InChIKey of (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is WEUAMKXUKYCSNI-XXGRXQMWSA-N. The full InChI is InChI=1S/C22H36O2/c1-15-8-11-20-17(7-6-12-22(15,20)3)9-10-18-13-19(23-4)14-21(24-5)16(18)2/h9-10,15-16,19-21H,6-8,11-14H2,1-5H3/b17-9+,18-10-.
What are the key properties of (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene?
(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 332.53 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 59887787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).