(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal

C22H28O — CID 102131023

IUPAC(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal
SMILESCC1=C(/C=C/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1
InChIInChI=1S/C22H28O/c1-18(11-8-12-19(2)15-17-23)10-6-7-14-21-20(3)13-9-16-22(21,4)5/h6-15,17H,16H2,1-5H3/b10-6+,12-8+,14-7+,18-11+,19-15+
InChIKeyIRZLGFBDZYTCKU-XGUNWFTRSA-N
MW308.47 g/mol
LogP6.05
Rot. Bonds6

About (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal

(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal (PubChem CID 102131023) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal
PubChem CID102131023
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal
SMILESCC1=C(/C=C/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1
InChIInChI=1S/C22H28O/c1-18(11-8-12-19(2)15-17-23)10-6-7-14-21-20(3)13-9-16-22(21,4)5/h6-15,17H,16H2,1-5H3/b10-6+,12-8+,14-7+,18-11+,19-15+
InChIKeyIRZLGFBDZYTCKU-XGUNWFTRSA-N
XLogP6.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.05
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

(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
CID 5280867
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 6436043
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate
CID 20839569
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
CID 528763
1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 71295763
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 11180552
2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
CID 163057366
(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
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 10517214
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
CID 173018096
CID 173018096
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal?
The IUPAC name of (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal (CID 102131023) is (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal?
The canonical SMILES for (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal is CC1=C(/C=C/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1.
What is the InChIKey of (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal?
The InChIKey is IRZLGFBDZYTCKU-XGUNWFTRSA-N. The full InChI is InChI=1S/C22H28O/c1-18(11-8-12-19(2)15-17-23)10-6-7-14-21-20(3)13-9-16-22(21,4)5/h6-15,17H,16H2,1-5H3/b10-6+,12-8+,14-7+,18-11+,19-15+.
What are the key properties of (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal?
(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal has a molecular weight of 308.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal is sourced from PubChem (CID 102131023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).