4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene

C62H101BrO4 — CID 161323806

IUPAC4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene
SMILESC=C(C)CCBr.C=C(C)CCC/C(C)=C1\CC=C(C)CC1.C=C(C)CCCC(C)C1(O)CC=C(C)CC1.C=C(C)CCCC1(C)OC12CC=C(C)CC2.CC(=O)OC/C(C)=C1\CC=C(C)CC1
InChIInChI=1S/C15H24O.C15H26O.C15H24.C12H18O2.C5H9Br/c1-12(2)6-5-9-14(4)15(16-14)10-7-13(3)8-11-15;1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15;1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15;1-9-4-6-12(7-5-9)10(2)8-14-11(3)13;1-5(2)3-4-6/h7H,1,5-6,8-11H2,2-4H3;8,14,16H,1,5-7,9-11H2,2-4H3;8H,1,5-7,9-11H2,2-4H3;4H,5-8H2,1-3H3;1,3-4H2,2H3/b;;15-14+;12-10+;
InChIKeyVKMPOFDIAFKDDH-PAKHVEBISA-N
MW990.39 g/mol
LogP19.14
Rot. Bonds17

About 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene

4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene (PubChem CID 161323806) has the molecular formula C62H101BrO4 and a molecular weight of 990.39 g/mol. Its IUPAC name is 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene.

Molecular Properties

Compound Name4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene
PubChem CID161323806
Molecular FormulaC62H101BrO4
Molecular Weight990.39 g/mol
Exact Mass988.69
IUPAC Name4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene
SMILESC=C(C)CCBr.C=C(C)CCC/C(C)=C1\CC=C(C)CC1.C=C(C)CCCC(C)C1(O)CC=C(C)CC1.C=C(C)CCCC1(C)OC12CC=C(C)CC2.CC(=O)OC/C(C)=C1\CC=C(C)CC1
InChIInChI=1S/C15H24O.C15H26O.C15H24.C12H18O2.C5H9Br/c1-12(2)6-5-9-14(4)15(16-14)10-7-13(3)8-11-15;1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15;1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15;1-9-4-6-12(7-5-9)10(2)8-14-11(3)13;1-5(2)3-4-6/h7H,1,5-6,8-11H2,2-4H3;8,14,16H,1,5-7,9-11H2,2-4H3;8H,1,5-7,9-11H2,2-4H3;4H,5-8H2,1-3H3;1,3-4H2,2H3/b;;15-14+;12-10+;
InChIKeyVKMPOFDIAFKDDH-PAKHVEBISA-N
XLogP19.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.39
LogP ≤ 519.14
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene with MolForge

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Related Compounds

4-methyl-1-[(2R)-6-methylhept-6-en-2-yl]cyclohex-3-en-1-ol
CID 142209566
2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite
CID 142209565
(1S)-1-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohex-3-en-1-ol
CID 170990830
4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol;1-methyl-4-propan-2-ylidenecyclohexene
CID 159303121
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
CID 14060582
1-(1-ethoxyethenyl)-4-methylcyclohex-3-en-1-ol
CID 10511644
(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555
[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
CID 134835207
[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate
CID 102125310
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
CID 20535912
3-methyl-1-pentan-2-ylcyclopent-3-en-1-ol
CID 139771581

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene?
The IUPAC name of 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene (CID 161323806) is 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene.
What is the SMILES notation for 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene?
The canonical SMILES for 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene is C=C(C)CCBr.C=C(C)CCC/C(C)=C1\CC=C(C)CC1.C=C(C)CCCC(C)C1(O)CC=C(C)CC1.C=C(C)CCCC1(C)OC12CC=C(C)CC2.CC(=O)OC/C(C)=C1\CC=C(C)CC1.
What is the InChIKey of 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene?
The InChIKey is VKMPOFDIAFKDDH-PAKHVEBISA-N. The full InChI is InChI=1S/C15H24O.C15H26O.C15H24.C12H18O2.C5H9Br/c1-12(2)6-5-9-14(4)15(16-14)10-7-13(3)8-11-15;1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15;1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15;1-9-4-6-12(7-5-9)10(2)8-14-11(3)13;1-5(2)3-4-6/h7H,1,5-6,8-11H2,2-4H3;8,14,16H,1,5-7,9-11H2,2-4H3;8H,1,5-7,9-11H2,2-4H3;4H,5-8H2,1-3H3;1,3-4H2,2H3/b;;15-14+;12-10+;.
What are the key properties of 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene?
4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene has a molecular weight of 990.39 g/mol, XLogP of 19.14, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene is sourced from PubChem (CID 161323806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).