2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione

C22H34O4 — CID 5384838

IUPAC2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6-
InChIKeyWVHQJXPRVZBEFP-SREVYHEPSA-N
MW362.51 g/mol
LogP5.74
Rot. Bonds14

About 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5384838) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID5384838
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6-
InChIKeyWVHQJXPRVZBEFP-SREVYHEPSA-N
XLogP5.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
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 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione (CID 5384838) is 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione is CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WVHQJXPRVZBEFP-SREVYHEPSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6-.
What are the key properties of 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 362.51 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5384838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).