2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione

C22H34O3 — CID 11100077

IUPAC2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C22H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h6-7,17-18H,3-5,8-16H2,1-2H3/b7-6-
InChIKeyVCQWEXLSFYRPJZ-SREVYHEPSA-N
MW346.51 g/mol
LogP5.85
Rot. Bonds14

About 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11100077) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11100077
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C22H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h6-7,17-18H,3-5,8-16H2,1-2H3/b7-6-
InChIKeyVCQWEXLSFYRPJZ-SREVYHEPSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.85
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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Related Compounds

2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 11780922
2-methoxy-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 5001295
2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
CID 132556062
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 5388009
2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 102276389
[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
CID 154496180
5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
CID 67882571

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione (CID 11100077) is 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione is CCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VCQWEXLSFYRPJZ-SREVYHEPSA-N. The full InChI is InChI=1S/C22H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h6-7,17-18H,3-5,8-16H2,1-2H3/b7-6-.
What are the key properties of 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.51 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11100077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).