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

C22H36 — CID 157093451

IUPAC(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESCC1CCC2/C(=C/C=C3/C[C@@H](C)C[C@H](C)[C@H]3C)CCCC12C
InChIInChI=1S/C22H36/c1-15-13-16(2)18(4)20(14-15)10-9-19-7-6-12-22(5)17(3)8-11-21(19)22/h9-10,15-18,21H,6-8,11-14H2,1-5H3/b19-9+,20-10-/t15-,16-,17?,18+,21?,22?/m0/s1
InChIKeyMJNQOOWVXBBVDT-KVUOXEECSA-N
MW300.53 g/mol
LogP6.78
Rot. Bonds1

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

(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 157093451) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID157093451
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESCC1CCC2/C(=C/C=C3/C[C@@H](C)C[C@H](C)[C@H]3C)CCCC12C
InChIInChI=1S/C22H36/c1-15-13-16(2)18(4)20(14-15)10-9-19-7-6-12-22(5)17(3)8-11-21(19)22/h9-10,15-18,21H,6-8,11-14H2,1-5H3/b19-9+,20-10-/t15-,16-,17?,18+,21?,22?/m0/s1
InChIKeyMJNQOOWVXBBVDT-KVUOXEECSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

(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
(4E)-4-[(2Z)-2-(3,5-dimethoxy-2-methylcyclohexylidene)ethylidene]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59887787
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
(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
(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
CID 122493185
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
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,3-dimethylcyclohexan-1-ol
CID 123712759

Frequently Asked Questions

What is the IUPAC name of (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (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) is (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is CC1CCC2/C(=C/C=C3/C[C@@H](C)C[C@H](C)[C@H]3C)CCCC12C.
What is the InChIKey of (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is MJNQOOWVXBBVDT-KVUOXEECSA-N. The full InChI is InChI=1S/C22H36/c1-15-13-16(2)18(4)20(14-15)10-9-19-7-6-12-22(5)17(3)8-11-21(19)22/h9-10,15-18,21H,6-8,11-14H2,1-5H3/b19-9+,20-10-/t15-,16-,17?,18+,21?,22?/m0/s1.
What are the key properties of (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 300.53 g/mol, XLogP of 6.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 157093451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).