ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C22H30O4 — CID 23266991

IUPACethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/C=C/C(C)=C/CO
InChIInChI=1S/C22H30O4/c1-6-26-21(25)22(5)14-12-20(24)18(4)19(22)11-10-16(2)8-7-9-17(3)13-15-23/h7-11,13,23H,6,12,14-15H2,1-5H3/b9-7+,11-10+,16-8+,17-13+
InChIKeyYDPIYEXHOVPRLD-BRMLSVPOSA-N
MW358.48 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 23266991) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID23266991
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Nameethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/C=C/C(C)=C/CO
InChIInChI=1S/C22H30O4/c1-6-26-21(25)22(5)14-12-20(24)18(4)19(22)11-10-16(2)8-7-9-17(3)13-15-23/h7-11,13,23H,6,12,14-15H2,1-5H3/b9-7+,11-10+,16-8+,17-13+
InChIKeyYDPIYEXHOVPRLD-BRMLSVPOSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Trisporic acid
CID 6450220
4-(Hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
CID 162884130
2-Cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (E,E)-
CID 6446851
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
Apotrisporol
CID 101536859
Apotrisporol C
CID 139588523
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
methyl trisporate E
CID 6439886
methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 134966153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 23266991) is ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/C=C/C(C)=C/CO.
What is the InChIKey of ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YDPIYEXHOVPRLD-BRMLSVPOSA-N. The full InChI is InChI=1S/C22H30O4/c1-6-26-21(25)22(5)14-12-20(24)18(4)19(22)11-10-16(2)8-7-9-17(3)13-15-23/h7-11,13,23H,6,12,14-15H2,1-5H3/b9-7+,11-10+,16-8+,17-13+.
What are the key properties of ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 23266991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).