(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal

C22H30O2 — CID 101001293

IUPAC(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal
SMILESCC(/C=C/C=C(\C)C1C=C2C(C)(C)CCCC2(C)O1)=C\C=C\C=O
InChIInChI=1S/C22H30O2/c1-17(10-6-7-15-23)11-8-12-18(2)19-16-20-21(3,4)13-9-14-22(20,5)24-19/h6-8,10-12,15-16,19H,9,13-14H2,1-5H3/b7-6+,11-8+,17-10+,18-12+
InChIKeyDMRSORNMVZSMKM-HSYVJJFISA-N
MW326.48 g/mol
LogP5.48
Rot. Bonds5

About (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal

(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal (PubChem CID 101001293) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal
PubChem CID101001293
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal
SMILESCC(/C=C/C=C(\C)C1C=C2C(C)(C)CCCC2(C)O1)=C\C=C\C=O
InChIInChI=1S/C22H30O2/c1-17(10-6-7-15-23)11-8-12-18(2)19-16-20-21(3,4)13-9-14-22(20,5)24-19/h6-8,10-12,15-16,19H,9,13-14H2,1-5H3/b7-6+,11-8+,17-10+,18-12+
InChIKeyDMRSORNMVZSMKM-HSYVJJFISA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
CID 172730477
methyl (2Z,4Z,6E)-7-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3-methylocta-2,4,6-trienoate
CID 177463639
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 163007069
(2R,6R,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2R,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 163007071
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 101419696
2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 5376325
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,2R,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 162908624
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 101206558
4-methylocta-2,4,6-trienedial
CID 74956406
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 10517214

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal?
The IUPAC name of (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal (CID 101001293) is (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal.
What is the SMILES notation for (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal?
The canonical SMILES for (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal is CC(/C=C/C=C(\C)C1C=C2C(C)(C)CCCC2(C)O1)=C\C=C\C=O.
What is the InChIKey of (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal?
The InChIKey is DMRSORNMVZSMKM-HSYVJJFISA-N. The full InChI is InChI=1S/C22H30O2/c1-17(10-6-7-15-23)11-8-12-18(2)19-16-20-21(3,4)13-9-14-22(20,5)24-19/h6-8,10-12,15-16,19H,9,13-14H2,1-5H3/b7-6+,11-8+,17-10+,18-12+.
What are the key properties of (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal?
(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal has a molecular weight of 326.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal is sourced from PubChem (CID 101001293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).