(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal

C20H26O — CID 102463347

IUPAC(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal
SMILESCC(/C=C\C=C(C)\C=C1/CC[C@]2(C)CCCC=C12)=C\C=O
InChIInChI=1S/C20H26O/c1-16(11-14-21)7-6-8-17(2)15-18-10-13-20(3)12-5-4-9-19(18)20/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3/b7-6-,16-11+,17-8+,18-15+/t20-/m0/s1
InChIKeyAEFBBBJHRBPBND-FVPKJEINSA-N
MW282.43 g/mol
LogP5.47
Rot. Bonds4

About (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal

(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal (PubChem CID 102463347) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal
PubChem CID102463347
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal
SMILESCC(/C=C\C=C(C)\C=C1/CC[C@]2(C)CCCC=C12)=C\C=O
InChIInChI=1S/C20H26O/c1-16(11-14-21)7-6-8-17(2)15-18-10-13-20(3)12-5-4-9-19(18)20/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3/b7-6-,16-11+,17-8+,18-15+/t20-/m0/s1
InChIKeyAEFBBBJHRBPBND-FVPKJEINSA-N
XLogP5.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal with MolForge

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Related Compounds

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
CID 173018096
CID 173018096
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 10517214
3,7,11-trimethyldodeca-2,4,6,8,10-pentaenal
CID 54453652
(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 121224258
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propanoic acid
CID 173198685
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(Z,4E)-4-(2,3-dimethylcyclohex-2-en-1-ylidene)-3-methylbut-2-enal
CID 10559589

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal?
The IUPAC name of (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal (CID 102463347) is (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal.
What is the SMILES notation for (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal?
The canonical SMILES for (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal is CC(/C=C\C=C(C)\C=C1/CC[C@]2(C)CCCC=C12)=C\C=O.
What is the InChIKey of (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal?
The InChIKey is AEFBBBJHRBPBND-FVPKJEINSA-N. The full InChI is InChI=1S/C20H26O/c1-16(11-14-21)7-6-8-17(2)15-18-10-13-20(3)12-5-4-9-19(18)20/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3/b7-6-,16-11+,17-8+,18-15+/t20-/m0/s1.
What are the key properties of (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal?
(2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal has a molecular weight of 282.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,8E)-8-[(3aS)-3a-methyl-3,4,5,6-tetrahydro-2H-inden-1-ylidene]-3,7-dimethylocta-2,4,6-trienal is sourced from PubChem (CID 102463347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).