2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione

C17H26O4 — CID 69153913

IUPAC2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC(O)CC(C1=CC(=O)C=CC1=O)C(C)O
InChIInChI=1S/C17H26O4/c1-3-4-5-6-7-13(19)10-15(12(2)18)16-11-14(20)8-9-17(16)21/h8-9,11-13,15,18-19H,3-7,10H2,1-2H3
InChIKeyLIGRGCGMZIELDA-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.34
Rot. Bonds9

About 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione

2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 69153913) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID69153913
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC(O)CC(C1=CC(=O)C=CC1=O)C(C)O
InChIInChI=1S/C17H26O4/c1-3-4-5-6-7-13(19)10-15(12(2)18)16-11-14(20)8-9-17(16)21/h8-9,11-13,15,18-19H,3-7,10H2,1-2H3
InChIKeyLIGRGCGMZIELDA-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

hentriacontane-14,16-diol
CID 87514654
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
(2R,4R)-decane-2,4-diol
CID 16752205
(4S)-2-methylnonan-4-ol
CID 86308805
(5S,7R)-dodecane-5,7-diol
CID 12060471
(3S,5S)-2-methylundecane-3,5-diol
CID 14784007
3-methyltridecan-5-ol
CID 13025106
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 69153913) is 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione is CCCCCCC(O)CC(C1=CC(=O)C=CC1=O)C(C)O.
What is the InChIKey of 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LIGRGCGMZIELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-4-5-6-7-13(19)10-15(12(2)18)16-11-14(20)8-9-17(16)21/h8-9,11-13,15,18-19H,3-7,10H2,1-2H3.
What are the key properties of 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione?
2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 294.39 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 69153913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).