5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol

C25H38O4 — CID 10916441

IUPAC5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol
SMILESC=CC/C=C/C/C=C/CCCCCCCCCc1c(O)c(O)cc(OCC)c1O
InChIInChI=1S/C25H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(25(21)28)29-4-2/h3,6-7,9-10,20,26-28H,1,4-5,8,11-19H2,2H3/b7-6+,10-9+
InChIKeyKFFXCGLJZTXGLX-AVQMFFATSA-N
MW402.58 g/mol
LogP6.94
Rot. Bonds16

About 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol

5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol (PubChem CID 10916441) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol
PubChem CID10916441
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol
SMILESC=CC/C=C/C/C=C/CCCCCCCCCc1c(O)c(O)cc(OCC)c1O
InChIInChI=1S/C25H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(25(21)28)29-4-2/h3,6-7,9-10,20,26-28H,1,4-5,8,11-19H2,2H3/b7-6+,10-9+
InChIKeyKFFXCGLJZTXGLX-AVQMFFATSA-N
XLogP6.94
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-16-(2,5-dihydroxy-3,6-dimethoxyphenyl)hexadec-8-enyl]-2,5-dimethoxybenzene-1,4-diol
CID 10325490
4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
CID 101225650
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol;3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol;3-[(E)-pentadec-8-enyl]benzene-1,2-diol
CID 5478165
2-[(dimethylamino)methyl]-3-[(Z)-heptadec-10-enyl]-5-methoxybenzene-1,4-diol
CID 5387960
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
CID 171042765
1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
CID 142383088
(4Z)-dodeca-1,4-diene
CID 12525542
pentadeca-1,4,9-triene
CID 174048539
2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol
CID 131752491
pentadeca-1,4,8-triene
CID 174048494
hexadeca-1,4,8-triene
CID 174048525
3,4,5-triethoxy-2-prop-2-enylphenol
CID 88626302

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol?
The IUPAC name of 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol (CID 10916441) is 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol?
The canonical SMILES for 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol is C=CC/C=C/C/C=C/CCCCCCCCCc1c(O)c(O)cc(OCC)c1O.
What is the InChIKey of 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol?
The InChIKey is KFFXCGLJZTXGLX-AVQMFFATSA-N. The full InChI is InChI=1S/C25H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(25(21)28)29-4-2/h3,6-7,9-10,20,26-28H,1,4-5,8,11-19H2,2H3/b7-6+,10-9+.
What are the key properties of 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol?
5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol has a molecular weight of 402.58 g/mol, XLogP of 6.94, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-[(10E,13E)-heptadeca-10,13,16-trienyl]benzene-1,2,4-triol is sourced from PubChem (CID 10916441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).