ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene

C14H22O — CID 143867253

IUPACethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene
SMILESCC.COCC/C=C/c1cccc(C)c1
InChIInChI=1S/C12H16O.C2H6/c1-11-6-5-8-12(10-11)7-3-4-9-13-2;1-2/h3,5-8,10H,4,9H2,1-2H3;1-2H3/b7-3+;
InChIKeyPJDIODIJMYXBDZ-CDQVLDCRSA-N
MW206.33 g/mol
LogP4.07
Rot. Bonds4

About ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene

ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene (PubChem CID 143867253) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene.

Molecular Properties

Compound Nameethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene
PubChem CID143867253
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Nameethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene
SMILESCC.COCC/C=C/c1cccc(C)c1
InChIInChI=1S/C12H16O.C2H6/c1-11-6-5-8-12(10-11)7-3-4-9-13-2;1-2/h3,5-8,10H,4,9H2,1-2H3;1-2H3/b7-3+;
InChIKeyPJDIODIJMYXBDZ-CDQVLDCRSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E)-4-methoxybut-1-enyl]-3-methylbenzene?
The IUPAC name of ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene (CID 143867253) is ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene.
What is the SMILES notation for ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene?
The canonical SMILES for ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene is CC.COCC/C=C/c1cccc(C)c1.
What is the InChIKey of ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene?
The InChIKey is PJDIODIJMYXBDZ-CDQVLDCRSA-N. The full InChI is InChI=1S/C12H16O.C2H6/c1-11-6-5-8-12(10-11)7-3-4-9-13-2;1-2/h3,5-8,10H,4,9H2,1-2H3;1-2H3/b7-3+;.
What are the key properties of ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene?
ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene has a molecular weight of 206.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene is sourced from PubChem (CID 143867253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).