CID 88563660

C19H26BFO5 — CID 88563660

IUPAC—
SMILES[B]C1=C(OC)C(=O)C(CCCCCCCCC(F)C(=O)OC)=C(C)C1=O
InChIInChI=1S/C19H26BFO5/c1-12-13(17(23)18(25-2)15(20)16(12)22)10-8-6-4-5-7-9-11-14(21)19(24)26-3/h14H,4-11H2,1-3H3
InChIKeyRIEWLIFXUPUFTK-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.11
Rot. Bonds11

About CID 88563660

CID 88563660 (PubChem CID 88563660) has the molecular formula C19H26BFO5 and a molecular weight of 364.22 g/mol.

Molecular Properties

Compound NameCID 88563660
PubChem CID88563660
Molecular FormulaC19H26BFO5
Molecular Weight364.22 g/mol
Exact Mass364.19
IUPAC Name—
SMILES[B]C1=C(OC)C(=O)C(CCCCCCCCC(F)C(=O)OC)=C(C)C1=O
InChIInChI=1S/C19H26BFO5/c1-12-13(17(23)18(25-2)15(20)16(12)22)10-8-6-4-5-7-9-11-14(21)19(24)26-3/h14H,4-11H2,1-3H3
InChIKeyRIEWLIFXUPUFTK-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.11
H-Bond Donors ≤ 50
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
CID 90097577
tert-butyl 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonate;2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 161199791
2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-prop-1-en-2-ylcyclohexa-2,5-diene-1,4-dione
CID 170102485
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
2-methoxy-6-methyl-5-(9,9,10,10-tetradeuterio-10-hydroxydecyl)-3-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione
CID 72943536

Frequently Asked Questions

What is the IUPAC name of CID 88563660?
The IUPAC name of CID 88563660 (CID 88563660) is not available.
What is the SMILES notation for CID 88563660?
The canonical SMILES for CID 88563660 is [B]C1=C(OC)C(=O)C(CCCCCCCCC(F)C(=O)OC)=C(C)C1=O.
What is the InChIKey of CID 88563660?
The InChIKey is RIEWLIFXUPUFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BFO5/c1-12-13(17(23)18(25-2)15(20)16(12)22)10-8-6-4-5-7-9-11-14(21)19(24)26-3/h14H,4-11H2,1-3H3.
What are the key properties of CID 88563660?
CID 88563660 has a molecular weight of 364.22 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88563660 is sourced from PubChem (CID 88563660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).