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

C44H68O5 — CID 102276389

IUPAC2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C\CCCCCCCCCC1=C(c2c(O)cc(CCCCCCCCC/C=C\CCCC)cc2OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-38(45)43(40(34-36)48-3)42-37(44(47)41(49-4)35-39(42)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12-
InChIKeySPXZFBKTIJJXLL-XSYHWHKQSA-N
MW677.02 g/mol
LogP12.50
Rot. Bonds29

About 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

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 (PubChem CID 102276389) has the molecular formula C44H68O5 and a molecular weight of 677.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID102276389
Molecular FormulaC44H68O5
Molecular Weight677.02 g/mol
Exact Mass676.51
IUPAC Name2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCC/C=C\CCCCCCCCCC1=C(c2c(O)cc(CCCCCCCCC/C=C\CCCC)cc2OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-38(45)43(40(34-36)48-3)42-37(44(47)41(49-4)35-39(42)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12-
InChIKeySPXZFBKTIJJXLL-XSYHWHKQSA-N
XLogP12.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.02
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 5388009
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
4-bromo-3-methoxy-5-[(E)-pentadec-10-enyl]phenol
CID 10093030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC/C=C\CCCCCCCCCC1=C(c2c(O)cc(CCCCCCCCC/C=C\CCCC)cc2OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 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?
The InChIKey is SPXZFBKTIJJXLL-XSYHWHKQSA-N. The full InChI is InChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-38(45)43(40(34-36)48-3)42-37(44(47)41(49-4)35-39(42)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12-.
What are the key properties of 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?
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 has a molecular weight of 677.02 g/mol, XLogP of 12.50, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102276389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).