1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene

C30H56OS — CID 143682312

IUPAC1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene
SMILESC=C/C(C)=C\C(C=C)=C(/C)OCC.C=CCCCC.C=S(C)CC.CC1CCC(C)CC1
InChIInChI=1S/C12H18O.C8H16.C6H12.C4H10S/c1-6-10(4)9-12(7-2)11(5)13-8-3;1-7-3-5-8(2)6-4-7;1-3-5-6-4-2;1-4-5(2)3/h6-7,9H,1-2,8H2,3-5H3;7-8H,3-6H2,1-2H3;3H,1,4-6H2,2H3;2,4H2,1,3H3/b10-9-,12-11+;;;
InChIKeyIURBTBGMKHAQDP-TWZJOZQQSA-N
MW464.84 g/mol
LogP10.15
Rot. Bonds9

About 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene

1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene (PubChem CID 143682312) has the molecular formula C30H56OS and a molecular weight of 464.84 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene
PubChem CID143682312
Molecular FormulaC30H56OS
Molecular Weight464.84 g/mol
Exact Mass464.41
IUPAC Name1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene
SMILESC=C/C(C)=C\C(C=C)=C(/C)OCC.C=CCCCC.C=S(C)CC.CC1CCC(C)CC1
InChIInChI=1S/C12H18O.C8H16.C6H12.C4H10S/c1-6-10(4)9-12(7-2)11(5)13-8-3;1-7-3-5-8(2)6-4-7;1-3-5-6-4-2;1-4-5(2)3/h6-7,9H,1-2,8H2,3-5H3;7-8H,3-6H2,1-2H3;3H,1,4-6H2,2H3;2,4H2,1,3H3/b10-9-,12-11+;;;
InChIKeyIURBTBGMKHAQDP-TWZJOZQQSA-N
XLogP10.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
CID 134920902
2-[3-(3-Ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
CID 91234719
1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene
CID 143683504

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene?
The IUPAC name of 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene (CID 143682312) is 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene.
What is the SMILES notation for 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene?
The canonical SMILES for 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene is C=C/C(C)=C\C(C=C)=C(/C)OCC.C=CCCCC.C=S(C)CC.CC1CCC(C)CC1.
What is the InChIKey of 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene?
The InChIKey is IURBTBGMKHAQDP-TWZJOZQQSA-N. The full InChI is InChI=1S/C12H18O.C8H16.C6H12.C4H10S/c1-6-10(4)9-12(7-2)11(5)13-8-3;1-7-3-5-8(2)6-4-7;1-3-5-6-4-2;1-4-5(2)3/h6-7,9H,1-2,8H2,3-5H3;7-8H,3-6H2,1-2H3;3H,1,4-6H2,2H3;2,4H2,1,3H3/b10-9-,12-11+;;;.
What are the key properties of 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene?
1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene has a molecular weight of 464.84 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-λ4-sulfane;hex-1-ene is sourced from PubChem (CID 143682312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).