methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate

C20H32O3 — CID 10639444

IUPACmethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(CC/C=C(\C)CCC=C(C)C)=CC1OC
InChIInChI=1S/C20H32O3/c1-15(2)8-6-9-16(3)10-7-11-17-12-13-18(20(21)23-5)19(14-17)22-4/h8,10,14,18-19H,6-7,9,11-13H2,1-5H3/b16-10+
InChIKeySBGYCBNUDCUOOJ-MHWRWJLKSA-N
MW320.47 g/mol
LogP4.98
Rot. Bonds8

About methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate

methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 10639444) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
PubChem CID10639444
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(CC/C=C(\C)CCC=C(C)C)=CC1OC
InChIInChI=1S/C20H32O3/c1-15(2)8-6-9-16(3)10-7-11-17-12-13-18(20(21)23-5)19(14-17)22-4/h8,10,14,18-19H,6-7,9,11-13H2,1-5H3/b16-10+
InChIKeySBGYCBNUDCUOOJ-MHWRWJLKSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10669635
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290
dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 166933300
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formaldehyde
CID 162436799
methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate
CID 166933302
3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid
CID 162436791
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 142081315

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate (CID 10639444) is methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(CC/C=C(\C)CCC=C(C)C)=CC1OC.
What is the InChIKey of methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The InChIKey is SBGYCBNUDCUOOJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)8-6-9-16(3)10-7-11-17-12-13-18(20(21)23-5)19(14-17)22-4/h8,10,14,18-19H,6-7,9,11-13H2,1-5H3/b16-10+.
What are the key properties of methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate?
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10639444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).