(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal

C18H22O2 — CID 11818089

IUPAC(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal
SMILESO=C/C=C/CCC/C=C/C=C/COCc1ccccc1
InChIInChI=1S/C18H22O2/c19-15-11-6-4-2-1-3-5-7-12-16-20-17-18-13-9-8-10-14-18/h3,5-15H,1-2,4,16-17H2/b5-3+,11-6+,12-7+
InChIKeySXHFHQPLSSGFHW-INEUXQQTSA-N
MW270.37 g/mol
LogP4.24
Rot. Bonds10

About (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal

(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal (PubChem CID 11818089) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal.

Molecular Properties

Compound Name(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal
PubChem CID11818089
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal
SMILESO=C/C=C/CCC/C=C/C=C/COCc1ccccc1
InChIInChI=1S/C18H22O2/c19-15-11-6-4-2-1-3-5-7-12-16-20-17-18-13-9-8-10-14-18/h3,5-15H,1-2,4,16-17H2/b5-3+,11-6+,12-7+
InChIKeySXHFHQPLSSGFHW-INEUXQQTSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 56616610
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(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
CID 165000791
(E)-6-phenylhex-2-enal
CID 5368478
5-phenylmethoxypent-3-enal
CID 54324259
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131

Frequently Asked Questions

What is the IUPAC name of (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal?
The IUPAC name of (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal (CID 11818089) is (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal.
What is the SMILES notation for (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal?
The canonical SMILES for (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal is O=C/C=C/CCC/C=C/C=C/COCc1ccccc1.
What is the InChIKey of (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal?
The InChIKey is SXHFHQPLSSGFHW-INEUXQQTSA-N. The full InChI is InChI=1S/C18H22O2/c19-15-11-6-4-2-1-3-5-7-12-16-20-17-18-13-9-8-10-14-18/h3,5-15H,1-2,4,16-17H2/b5-3+,11-6+,12-7+.
What are the key properties of (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal?
(2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal has a molecular weight of 270.37 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,9E)-11-phenylmethoxyundeca-2,7,9-trienal is sourced from PubChem (CID 11818089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).