(2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal

C20H28O — CID 11601646

IUPAC(2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal
SMILESC=C(/C=C/C1=C(C)CCCC1(C)C)C/C=C/C=C(\C)C=O
InChIInChI=1S/C20H28O/c1-16(9-6-7-10-17(2)15-21)12-13-19-18(3)11-8-14-20(19,4)5/h6-7,10,12-13,15H,1,8-9,11,14H2,2-5H3/b7-6+,13-12+,17-10+
InChIKeyQXGCWDXKLITRMW-FQZUGACUSA-N
MW284.44 g/mol
LogP5.72
Rot. Bonds6

About (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal

(2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal (PubChem CID 11601646) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal.

Molecular Properties

Compound Name(2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal
PubChem CID11601646
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal
SMILESC=C(/C=C/C1=C(C)CCCC1(C)C)C/C=C/C=C(\C)C=O
InChIInChI=1S/C20H28O/c1-16(9-6-7-10-17(2)15-21)12-13-19-18(3)11-8-14-20(19,4)5/h6-7,10,12-13,15H,1,8-9,11,14H2,2-5H3/b7-6+,13-12+,17-10+
InChIKeyQXGCWDXKLITRMW-FQZUGACUSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.72
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'}

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Related Compounds

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
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
(2E,4Z,6Z,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175557867
(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
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
CID 173018096
CID 173018096
1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohexene
CID 10944614
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propanoic acid
CID 173198685

Frequently Asked Questions

What is the IUPAC name of (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal?
The IUPAC name of (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal (CID 11601646) is (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal.
What is the SMILES notation for (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal?
The canonical SMILES for (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal is C=C(/C=C/C1=C(C)CCCC1(C)C)C/C=C/C=C(\C)C=O.
What is the InChIKey of (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal?
The InChIKey is QXGCWDXKLITRMW-FQZUGACUSA-N. The full InChI is InChI=1S/C20H28O/c1-16(9-6-7-10-17(2)15-21)12-13-19-18(3)11-8-14-20(19,4)5/h6-7,10,12-13,15H,1,8-9,11,14H2,2-5H3/b7-6+,13-12+,17-10+.
What are the key properties of (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal?
(2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal has a molecular weight of 284.44 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8E)-2-methyl-7-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienal is sourced from PubChem (CID 11601646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).