(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal

C20H28O2 — CID 6506403

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal
SMILESCC(/C=C/C=C(C)/C=C/C12OC1(C)CCCC2(C)C)=C\C=O
InChIInChI=1S/C20H28O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6,8-11,14-15H,7,12-13H2,1-5H3/b9-6+,14-10+,16-8+,17-11+
InChIKeyPRYIAILXIVFMGU-JVSJJYLASA-N
MW300.44 g/mol
LogP4.93
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 6506403) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal
PubChem CID6506403
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal
SMILESCC(/C=C/C=C(C)/C=C/C12OC1(C)CCCC2(C)C)=C\C=O
InChIInChI=1S/C20H28O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6,8-11,14-15H,7,12-13H2,1-5H3/b9-6+,14-10+,16-8+,17-11+
InChIKeyPRYIAILXIVFMGU-JVSJJYLASA-N
XLogP4.93
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal with MolForge

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Launch Full Analysis

Related Compounds

beta-Ionone epoxide
CID 5352481
all-trans-5,6-Epoxyretinoic acid
CID 5363137
5,6-Epoxy-beta-ionone
CID 90899
Xanthoxin
CID 5282222
2-trans,4-trans-Xanthoxin
CID 6504642
5-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienal
CID 168631
13-cis-5,6-Epoxy-5,6-dihydroretinoic acid
CID 71316381
5,6-Epoxyretinoic acid
CID 536537
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoic acid
CID 19693553
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoate
CID 131953096
(3E,5E,7E,9E)-4,8-dimethyl-10-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)deca-3,5,7,9-tetraen-2-one
CID 44287066
4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one
CID 586162

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal (CID 6506403) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal is CC(/C=C/C=C(C)/C=C/C12OC1(C)CCCC2(C)C)=C\C=O.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal?
The InChIKey is PRYIAILXIVFMGU-JVSJJYLASA-N. The full InChI is InChI=1S/C20H28O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6,8-11,14-15H,7,12-13H2,1-5H3/b9-6+,14-10+,16-8+,17-11+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal?
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 300.44 g/mol, XLogP of 4.93, 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)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 6506403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).