3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol

C21H30O — CID 5356112

IUPAC3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1
InChIInChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+
InChIKeyJOLVYUIAMRUBRK-AOSYACOCSA-N
MW298.47 g/mol
LogP6.35
Rot. Bonds12

About 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol

3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol (PubChem CID 5356112) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol.

Molecular Properties

Compound Name3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol
PubChem CID5356112
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1
InChIInChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+
InChIKeyJOLVYUIAMRUBRK-AOSYACOCSA-N
XLogP6.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol?
The IUPAC name of 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol (CID 5356112) is 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol.
What is the SMILES notation for 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol?
The canonical SMILES for 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol is C=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1.
What is the InChIKey of 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol?
The InChIKey is JOLVYUIAMRUBRK-AOSYACOCSA-N. The full InChI is InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+.
What are the key properties of 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol?
3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol has a molecular weight of 298.47 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8E,11E)-pentadeca-8,11,14-trienyl]phenol is sourced from PubChem (CID 5356112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).