4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

C45H70O5 — CID 45258133

IUPAC4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C1=C(CCCCCCC/C=C\CCCCCCCC)C(=O)C(=O)C(C)=C1O
InChIInChI=1S/C45H70O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39-42(43(48)36(3)44(49)45(39)50)41-37(34-38(46)35-40(41)47)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h15,17-19,34-35,46-48H,4-14,16,20-33H2,1-3H3/b17-15-,19-18-
InChIKeyNTCHPJFWDYTKIQ-FESQGUELSA-N
MW691.05 g/mol
LogP13.28
Rot. Bonds29

About 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione

4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione (PubChem CID 45258133) has the molecular formula C45H70O5 and a molecular weight of 691.05 g/mol. Its IUPAC name is 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione
PubChem CID45258133
Molecular FormulaC45H70O5
Molecular Weight691.05 g/mol
Exact Mass690.52
IUPAC Name4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C1=C(CCCCCCC/C=C\CCCCCCCC)C(=O)C(=O)C(C)=C1O
InChIInChI=1S/C45H70O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39-42(43(48)36(3)44(49)45(39)50)41-37(34-38(46)35-40(41)47)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h15,17-19,34-35,46-48H,4-14,16,20-33H2,1-3H3/b17-15-,19-18-
InChIKeyNTCHPJFWDYTKIQ-FESQGUELSA-N
XLogP13.28
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.05
LogP ≤ 513.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
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
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
5-undec-3-enylbenzene-1,3-diol
CID 71437101
3-(5-heptadec-6-enyl-4-hydroxy-2-oxopyran-3-yl)-6-heptadecyl-4-hydroxypyran-2-one
CID 121434143
4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
CID 90808057

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione (CID 45258133) is 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione is CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C1=C(CCCCCCC/C=C\CCCCCCCC)C(=O)C(=O)C(C)=C1O.
What is the InChIKey of 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is NTCHPJFWDYTKIQ-FESQGUELSA-N. The full InChI is InChI=1S/C45H70O5/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39-42(43(48)36(3)44(49)45(39)50)41-37(34-38(46)35-40(41)47)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h15,17-19,34-35,46-48H,4-14,16,20-33H2,1-3H3/b17-15-,19-18-.
What are the key properties of 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione?
4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 691.05 g/mol, XLogP of 13.28, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl]-3-[(Z)-heptadec-8-enyl]-5-hydroxy-6-methylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 45258133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).