[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene

C27H34O2 — CID 101218026

IUPAC[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene
SMILESC=CCC(CC/C=C/C=C/C)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C27H34O2/c1-3-5-6-7-14-20-27(19-4-2,23-28-21-25-15-10-8-11-16-25)24-29-22-26-17-12-9-13-18-26/h3-13,15-18H,2,14,19-24H2,1H3/b5-3+,7-6+
InChIKeyLRUFDCLQSIRURD-TWTPFVCWSA-N
MW390.57 g/mol
LogP6.89
Rot. Bonds14

About [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene

[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene (PubChem CID 101218026) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene.

Molecular Properties

Compound Name[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene
PubChem CID101218026
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene
SMILESC=CCC(CC/C=C/C=C/C)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C27H34O2/c1-3-5-6-7-14-20-27(19-4-2,23-28-21-25-15-10-8-11-16-25)24-29-22-26-17-12-9-13-18-26/h3-13,15-18H,2,14,19-24H2,1H3/b5-3+,7-6+
InChIKeyLRUFDCLQSIRURD-TWTPFVCWSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene?
The IUPAC name of [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene (CID 101218026) is [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene.
What is the SMILES notation for [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene?
The canonical SMILES for [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene is C=CCC(CC/C=C/C=C/C)(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene?
The InChIKey is LRUFDCLQSIRURD-TWTPFVCWSA-N. The full InChI is InChI=1S/C27H34O2/c1-3-5-6-7-14-20-27(19-4-2,23-28-21-25-15-10-8-11-16-25)24-29-22-26-17-12-9-13-18-26/h3-13,15-18H,2,14,19-24H2,1H3/b5-3+,7-6+.
What are the key properties of [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene?
[(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene has a molecular weight of 390.57 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,7E)-2-(phenylmethoxymethyl)-2-prop-2-enylnona-5,7-dienoxy]methylbenzene is sourced from PubChem (CID 101218026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).