(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid

C20H26O3 — CID 20839989

IUPAC(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)/C=C/C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8-,16-14+
InChIKeyDDGZNINTWKHRFC-OZBVMKDFSA-N
MW314.43 g/mol
LogP4.59
Rot. Bonds5

About (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 20839989) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID20839989
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)/C=C/C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8-,16-14+
InChIKeyDDGZNINTWKHRFC-OZBVMKDFSA-N
XLogP4.59
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 6444994
(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
CID 22848146
3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid
CID 54061352
3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoic acid
CID 85049391
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8Z)-8-cyclohex-2-en-1-ylidene-3,7-dimethylocta-2,4,6-trienoic acid
CID 10490506
(2E,4E,6E,8E)-8-cyclohex-2-en-1-ylidene-3,7-dimethylocta-2,4,6-trienoic acid
CID 10681749
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(2E,4E,6Z,8E)-9-[(1R,4R,5R)-1,4-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 102164793
(2E)-3,7-dimethyl-9-(5-oxo-2-bicyclo[2.2.1]hept-2-enyl)nona-2,4,6,8-tetraenoic acid
CID 173419509
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 73114088
(10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 172794584

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid (CID 20839989) is (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid is CC(=C/C=C/C(C)=C/C(=O)O)/C=C/C12OC1(C)C=CCC2(C)C.
What is the InChIKey of (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is DDGZNINTWKHRFC-OZBVMKDFSA-N. The full InChI is InChI=1S/C20H26O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6-10,12-14H,11H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8-,16-14+.
What are the key properties of (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 314.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 20839989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).