ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane

C28H58OS — CID 144526597

IUPACethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane
SMILESC=C/C(C)=C\C(=C/C)OC.CC.CC1CCCCC1.CCCCCCC.CCSC
InChIInChI=1S/C9H14O.C7H14.C7H16.C3H8S.C2H6/c1-5-8(3)7-9(6-2)10-4;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-3-4-2;1-2/h5-7H,1H2,2-4H3;7H,2-6H2,1H3;3-7H2,1-2H3;3H2,1-2H3;1-2H3/b8-7-,9-6+;;;;
InChIKeyLIXICDOAFDLNOI-BLURJRSNSA-N
MW442.84 g/mol
LogP10.63
Rot. Bonds8

About ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane

ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane (PubChem CID 144526597) has the molecular formula C28H58OS and a molecular weight of 442.84 g/mol. Its IUPAC name is ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane.

Molecular Properties

Compound Nameethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane
PubChem CID144526597
Molecular FormulaC28H58OS
Molecular Weight442.84 g/mol
Exact Mass442.42
IUPAC Nameethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane
SMILESC=C/C(C)=C\C(=C/C)OC.CC.CC1CCCCC1.CCCCCCC.CCSC
InChIInChI=1S/C9H14O.C7H14.C7H16.C3H8S.C2H6/c1-5-8(3)7-9(6-2)10-4;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-3-4-2;1-2/h5-7H,1H2,2-4H3;7H,2-6H2,1H3;3-7H2,1-2H3;3H2,1-2H3;1-2H3/b8-7-,9-6+;;;;
InChIKeyLIXICDOAFDLNOI-BLURJRSNSA-N
XLogP10.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.84
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
CID 134920902

Frequently Asked Questions

What is the IUPAC name of ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane?
The IUPAC name of ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane (CID 144526597) is ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane.
What is the SMILES notation for ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane?
The canonical SMILES for ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane is C=C/C(C)=C\C(=C/C)OC.CC.CC1CCCCC1.CCCCCCC.CCSC.
What is the InChIKey of ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane?
The InChIKey is LIXICDOAFDLNOI-BLURJRSNSA-N. The full InChI is InChI=1S/C9H14O.C7H14.C7H16.C3H8S.C2H6/c1-5-8(3)7-9(6-2)10-4;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-3-4-2;1-2/h5-7H,1H2,2-4H3;7H,2-6H2,1H3;3-7H2,1-2H3;3H2,1-2H3;1-2H3/b8-7-,9-6+;;;;.
What are the key properties of ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane?
ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane has a molecular weight of 442.84 g/mol, XLogP of 10.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptane;(3Z,5E)-5-methoxy-3-methylhepta-1,3,5-triene;methylcyclohexane;methylsulfanylethane is sourced from PubChem (CID 144526597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).