ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene

C15H24O — CID 143800942

IUPACethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene
SMILESC/C=C/Oc1cccc(C)c1.C=CC.CC
InChIInChI=1S/C10H12O.C3H6.C2H6/c1-3-7-11-10-6-4-5-9(2)8-10;1-3-2;1-2/h3-8H,1-2H3;3H,1H2,2H3;1-2H3/b7-3+;;
InChIKeyZEKRNDFFKJLNRD-BABLKGGBSA-N
MW220.36 g/mol
LogP5.13
Rot. Bonds2

About ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene

ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene (PubChem CID 143800942) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene.

Molecular Properties

Compound Nameethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene
PubChem CID143800942
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Nameethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene
SMILESC/C=C/Oc1cccc(C)c1.C=CC.CC
InChIInChI=1S/C10H12O.C3H6.C2H6/c1-3-7-11-10-6-4-5-9(2)8-10;1-3-2;1-2/h3-8H,1-2H3;3H,1H2,2H3;1-2H3/b7-3+;;
InChIKeyZEKRNDFFKJLNRD-BABLKGGBSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene?
The IUPAC name of ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene (CID 143800942) is ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene.
What is the SMILES notation for ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene?
The canonical SMILES for ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene is C/C=C/Oc1cccc(C)c1.C=CC.CC.
What is the InChIKey of ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene?
The InChIKey is ZEKRNDFFKJLNRD-BABLKGGBSA-N. The full InChI is InChI=1S/C10H12O.C3H6.C2H6/c1-3-7-11-10-6-4-5-9(2)8-10;1-3-2;1-2/h3-8H,1-2H3;3H,1H2,2H3;1-2H3/b7-3+;;.
What are the key properties of ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene?
ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene has a molecular weight of 220.36 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(E)-prop-1-enoxy]benzene;prop-1-ene is sourced from PubChem (CID 143800942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).