3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C23H34O4 — CID 10384812

IUPAC3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h6-7,9-10,18,24,27H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyWSPSBGYYAVPUDE-HZJYTTRNSA-N
MW374.52 g/mol
LogP6.21
Rot. Bonds14

About 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10384812) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID10384812
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h6-7,9-10,18,24,27H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyWSPSBGYYAVPUDE-HZJYTTRNSA-N
XLogP6.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 10384812) is 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is CCCCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WSPSBGYYAVPUDE-HZJYTTRNSA-N. The full InChI is InChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h6-7,9-10,18,24,27H,2-5,8,11-17H2,1H3/b7-6-,10-9-.
What are the key properties of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 374.52 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10384812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).