3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C24H38O4 — CID 6442640

IUPAC3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C/CCCC(CCCCCCCCC)C1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C24H38O4/c1-4-6-8-10-11-13-15-17-19(16-14-12-9-7-5-2)22-23(26)20(25)18-21(28-3)24(22)27/h7,9,18-19,26H,4-6,8,10-17H2,1-3H3/b9-7+
InChIKeyIIPLYLLAOLKPQT-VQHVLOKHSA-N
MW390.56 g/mol
LogP6.37
Rot. Bonds15

About 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 6442640) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID6442640
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C/CCCC(CCCCCCCCC)C1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C24H38O4/c1-4-6-8-10-11-13-15-17-19(16-14-12-9-7-5-2)22-23(26)20(25)18-21(28-3)24(22)27/h7,9,18-19,26H,4-6,8,10-17H2,1-3H3/b9-7+
InChIKeyIIPLYLLAOLKPQT-VQHVLOKHSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.37
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 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 6442640) is 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is CC/C=C/CCCC(CCCCCCCCC)C1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is IIPLYLLAOLKPQT-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-6-8-10-11-13-15-17-19(16-14-12-9-7-5-2)22-23(26)20(25)18-21(28-3)24(22)27/h7,9,18-19,26H,4-6,8,10-17H2,1-3H3/b9-7+.
What are the key properties of 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 390.56 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-heptadec-3-en-8-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6442640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).