2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione

C22H34O3 — CID 6443649

IUPAC2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC(CC/C=C/CCCC(C)OC)C1=CC(=O)C=CC1=O
InChIInChI=1S/C22H34O3/c1-4-5-9-13-19(21-17-20(23)15-16-22(21)24)14-11-8-6-7-10-12-18(2)25-3/h6,8,15-19H,4-5,7,9-14H2,1-3H3/b8-6+
InChIKeyWNZXOLJKBYUFDZ-SOFGYWHQSA-N
MW346.51 g/mol
LogP5.36
Rot. Bonds13

About 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione

2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 6443649) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID6443649
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC(CC/C=C/CCCC(C)OC)C1=CC(=O)C=CC1=O
InChIInChI=1S/C22H34O3/c1-4-5-9-13-19(21-17-20(23)15-16-22(21)24)14-11-8-6-7-10-12-18(2)25-3/h6,8,15-19H,4-5,7,9-14H2,1-3H3/b8-6+
InChIKeyWNZXOLJKBYUFDZ-SOFGYWHQSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione (CID 6443649) is 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione is CCCCCC(CC/C=C/CCCC(C)OC)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WNZXOLJKBYUFDZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-5-9-13-19(21-17-20(23)15-16-22(21)24)14-11-8-6-7-10-12-18(2)25-3/h6,8,15-19H,4-5,7,9-14H2,1-3H3/b8-6+.
What are the key properties of 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.51 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-14-methoxypentadec-9-en-6-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6443649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).