3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C23H38O4 — CID 5318477

IUPAC3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3
InChIKeyWQIANGZKDMBPFV-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.35
Rot. Bonds16

About 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 5318477) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID5318477
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3
InChIKeyWQIANGZKDMBPFV-UHFFFAOYSA-N
XLogP6.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 5318477) is 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WQIANGZKDMBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3.
What are the key properties of 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 378.55 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5318477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).