ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene

C12H24O — CID 144626557

IUPACethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
SMILESC=C(C)/C=C\C(=C)OC.CC.CC
InChIInChI=1S/C8H12O.2C2H6/c1-7(2)5-6-8(3)9-4;2*1-2/h5-6H,1,3H2,2,4H3;2*1-2H3/b6-5-;;
InChIKeyYGJVQYCJBIEKAI-XNOMRPDFSA-N
MW184.32 g/mol
LogP4.33
Rot. Bonds3

About ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene

ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene (PubChem CID 144626557) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
PubChem CID144626557
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Nameethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
SMILESC=C(C)/C=C\C(=C)OC.CC.CC
InChIInChI=1S/C8H12O.2C2H6/c1-7(2)5-6-8(3)9-4;2*1-2/h5-6H,1,3H2,2,4H3;2*1-2H3/b6-5-;;
InChIKeyYGJVQYCJBIEKAI-XNOMRPDFSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene?
The IUPAC name of ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene (CID 144626557) is ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene.
What is the SMILES notation for ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene?
The canonical SMILES for ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene is C=C(C)/C=C\C(=C)OC.CC.CC.
What is the InChIKey of ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene?
The InChIKey is YGJVQYCJBIEKAI-XNOMRPDFSA-N. The full InChI is InChI=1S/C8H12O.2C2H6/c1-7(2)5-6-8(3)9-4;2*1-2/h5-6H,1,3H2,2,4H3;2*1-2H3/b6-5-;;.
What are the key properties of ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene?
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene has a molecular weight of 184.32 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene is sourced from PubChem (CID 144626557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).