methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate

C20H32O2 — CID 138726323

IUPACmethyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C(CC/C=C(\C)CCC=C(C)C)C[C@@H]1C
InChIInChI=1S/C20H32O2/c1-15(2)8-6-9-16(3)10-7-11-18-12-13-19(17(4)14-18)20(21)22-5/h8,10,12,17,19H,6-7,9,11,13-14H2,1-5H3/b16-10+/t17-,19+/m0/s1
InChIKeyRMNAMEDEYAURKB-CPQIZGHHSA-N
MW304.47 g/mol
LogP5.60
Rot. Bonds7

About methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate

methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 138726323) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID138726323
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namemethyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C(CC/C=C(\C)CCC=C(C)C)C[C@@H]1C
InChIInChI=1S/C20H32O2/c1-15(2)8-6-9-16(3)10-7-11-18-12-13-19(17(4)14-18)20(21)22-5/h8,10,12,17,19H,6-7,9,11,13-14H2,1-5H3/b16-10+/t17-,19+/m0/s1
InChIKeyRMNAMEDEYAURKB-CPQIZGHHSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
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-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
CID 163556898
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
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
(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carbaldehyde
CID 162436720
1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene
CID 102299757

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate (CID 138726323) is methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C(CC/C=C(\C)CCC=C(C)C)C[C@@H]1C.
What is the InChIKey of methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is RMNAMEDEYAURKB-CPQIZGHHSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)8-6-9-16(3)10-7-11-18-12-13-19(17(4)14-18)20(21)22-5/h8,10,12,17,19H,6-7,9,11,13-14H2,1-5H3/b16-10+/t17-,19+/m0/s1.
What are the key properties of methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 304.47 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138726323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).