3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione

C28H38O7 — CID 171989736

IUPAC3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCC1=C(C)C(O)=C(C(C)C2=C(O)C(=O)C=C(O)C2=O)C(=O)C1=O
InChIInChI=1S/C28H38O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(2)24(31)22(28(35)25(19)32)18(3)23-26(33)20(29)16-21(30)27(23)34/h16,18,29,31,34H,4-15H2,1-3H3
InChIKeyIUZBDRHNHOEAIE-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.01
Rot. Bonds14

About 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione

3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione (PubChem CID 171989736) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione
PubChem CID171989736
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCC1=C(C)C(O)=C(C(C)C2=C(O)C(=O)C=C(O)C2=O)C(=O)C1=O
InChIInChI=1S/C28H38O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(2)24(31)22(28(35)25(19)32)18(3)23-26(33)20(29)16-21(30)27(23)34/h16,18,29,31,34H,4-15H2,1-3H3
InChIKeyIUZBDRHNHOEAIE-UHFFFAOYSA-N
XLogP6.01
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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_1', 'substructure': 'N/A'}

Analyze 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-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

2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
3-butyl-5-hydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 177409935
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 23646342
5-hydroxy-6-octylquinoline-7,8-dione
CID 608651

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione (CID 171989736) is 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCC1=C(C)C(O)=C(C(C)C2=C(O)C(=O)C=C(O)C2=O)C(=O)C1=O.
What is the InChIKey of 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is IUZBDRHNHOEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(2)24(31)22(28(35)25(19)32)18(3)23-26(33)20(29)16-21(30)27(23)34/h16,18,29,31,34H,4-15H2,1-3H3.
What are the key properties of 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione?
3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 486.61 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 171989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).