ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane

C17H28O — CID 143006426

IUPACethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane
SMILESC/C=C\CC/C=C/c1ccccc1.CC.COC
InChIInChI=1S/C13H16.C2H6O.C2H6/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-3-2;1-2/h2-3,6-12H,4-5H2,1H3;1-2H3;1-2H3/b3-2-,10-7+;;
InChIKeyXBWKRIRQRRYVSS-HKOXWFPRSA-N
MW248.41 g/mol
LogP5.34
Rot. Bonds4

About ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane

ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane (PubChem CID 143006426) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane.

Molecular Properties

Compound Nameethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane
PubChem CID143006426
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Nameethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane
SMILESC/C=C\CC/C=C/c1ccccc1.CC.COC
InChIInChI=1S/C13H16.C2H6O.C2H6/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-3-2;1-2/h2-3,6-12H,4-5H2,1H3;1-2H3;1-2H3/b3-2-,10-7+;;
InChIKeyXBWKRIRQRRYVSS-HKOXWFPRSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[(1E,4E)-hexa-1,4-dienyl]benzene
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ethane;[(E)-pent-1-enyl]benzene
CID 143265687
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
(E)-5-phenylpent-4-enal
CID 11105652
trimethoxy(5-phenylpent-4-enyl)silane
CID 57062369
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
3-bromoprop-1-enylbenzene;prop-1-ene
CID 67394567
(E)-5-phenylpent-4-enoic acid
CID 5370650
[(E)-6-bromohex-1-enyl]benzene
CID 11172477

Frequently Asked Questions

What is the IUPAC name of ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane?
The IUPAC name of ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane (CID 143006426) is ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane.
What is the SMILES notation for ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane?
The canonical SMILES for ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane is C/C=C\CC/C=C/c1ccccc1.CC.COC.
What is the InChIKey of ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane?
The InChIKey is XBWKRIRQRRYVSS-HKOXWFPRSA-N. The full InChI is InChI=1S/C13H16.C2H6O.C2H6/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-3-2;1-2/h2-3,6-12H,4-5H2,1H3;1-2H3;1-2H3/b3-2-,10-7+;;.
What are the key properties of ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane?
ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane has a molecular weight of 248.41 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(1E,5Z)-hepta-1,5-dienyl]benzene;methoxymethane is sourced from PubChem (CID 143006426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).