methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate

C20H33BrO4 — CID 10669635

IUPACmethyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(CC/C=C(\C)CCC(Br)C(C)(C)O)=CC1OC
InChIInChI=1S/C20H33BrO4/c1-14(9-12-18(21)20(2,3)23)7-6-8-15-10-11-16(19(22)25-5)17(13-15)24-4/h7,13,16-18,23H,6,8-12H2,1-5H3/b14-7+
InChIKeyLPEQTTWQZWEEMQ-VGOFMYFVSA-N
MW417.38 g/mol
LogP4.55
Rot. Bonds9

About methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate

methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 10669635) has the molecular formula C20H33BrO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate
PubChem CID10669635
Molecular FormulaC20H33BrO4
Molecular Weight417.38 g/mol
Exact Mass416.16
IUPAC Namemethyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(CC/C=C(\C)CCC(Br)C(C)(C)O)=CC1OC
InChIInChI=1S/C20H33BrO4/c1-14(9-12-18(21)20(2,3)23)7-6-8-15-10-11-16(19(22)25-5)17(13-15)24-4/h7,13,16-18,23H,6,8-12H2,1-5H3/b14-7+
InChIKeyLPEQTTWQZWEEMQ-VGOFMYFVSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
methyl (1S,2S)-2-methoxy-4-prop-2-ynylcyclohex-3-ene-1-carboxylate
CID 163998102
dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
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
3-bromo-2,6,10-trimethyl-12-(oxan-2-yloxy)dodec-6-en-2-ol
CID 56619914
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
3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol
CID 57132080
methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate
CID 75097363
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
[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 101189632
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate (CID 10669635) is methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(CC/C=C(\C)CCC(Br)C(C)(C)O)=CC1OC.
What is the InChIKey of methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The InChIKey is LPEQTTWQZWEEMQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H33BrO4/c1-14(9-12-18(21)20(2,3)23)7-6-8-15-10-11-16(19(22)25-5)17(13-15)24-4/h7,13,16-18,23H,6,8-12H2,1-5H3/b14-7+.
What are the key properties of methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate?
methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 417.38 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-7-bromo-8-hydroxy-4,8-dimethylnon-3-enyl]-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10669635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).