ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene

C20H36O2 — CID 143806752

IUPACethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene
SMILESCC.CC.COCCCCC/C=C/c1cc(C)ccc1OC
InChIInChI=1S/C16H24O2.2C2H6/c1-14-10-11-16(18-3)15(13-14)9-7-5-4-6-8-12-17-2;2*1-2/h7,9-11,13H,4-6,8,12H2,1-3H3;2*1-2H3/b9-7+;;
InChIKeyBIKGSBHLTRIPNX-OJYIHNBOSA-N
MW308.51 g/mol
LogP6.28
Rot. Bonds8

About ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene

ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene (PubChem CID 143806752) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene.

Molecular Properties

Compound Nameethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene
PubChem CID143806752
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene
SMILESCC.CC.COCCCCC/C=C/c1cc(C)ccc1OC
InChIInChI=1S/C16H24O2.2C2H6/c1-14-10-11-16(18-3)15(13-14)9-7-5-4-6-8-12-17-2;2*1-2/h7,9-11,13H,4-6,8,12H2,1-3H3;2*1-2H3/b9-7+;;
InChIKeyBIKGSBHLTRIPNX-OJYIHNBOSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene?
The IUPAC name of ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene (CID 143806752) is ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene.
What is the SMILES notation for ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene?
The canonical SMILES for ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene is CC.CC.COCCCCC/C=C/c1cc(C)ccc1OC.
What is the InChIKey of ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene?
The InChIKey is BIKGSBHLTRIPNX-OJYIHNBOSA-N. The full InChI is InChI=1S/C16H24O2.2C2H6/c1-14-10-11-16(18-3)15(13-14)9-7-5-4-6-8-12-17-2;2*1-2/h7,9-11,13H,4-6,8,12H2,1-3H3;2*1-2H3/b9-7+;;.
What are the key properties of ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene?
ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene has a molecular weight of 308.51 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-2-[(E)-7-methoxyhept-1-enyl]-4-methylbenzene is sourced from PubChem (CID 143806752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).