CID 159048061

C18H39BNaO2 — CID 159048061

IUPAC—
SMILESCCCCCCC(=O)CC.CCCCCCC(O)CC.[B].[H-].[Na+]
InChIInChI=1S/C9H20O.C9H18O.B.Na.H/c2*1-3-5-6-7-8-9(10)4-2;;;/h9-10H,3-8H2,1-2H3;3-8H2,1-2H3;;;/q;;;+1;-1
InChIKeyNHHZZYUATNODQW-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.40
Rot. Bonds12

About CID 159048061

CID 159048061 (PubChem CID 159048061) has the molecular formula C18H39BNaO2 and a molecular weight of 321.31 g/mol.

Molecular Properties

Compound NameCID 159048061
PubChem CID159048061
Molecular FormulaC18H39BNaO2
Molecular Weight321.31 g/mol
Exact Mass321.29
IUPAC Name—
SMILESCCCCCCC(=O)CC.CCCCCCC(O)CC.[B].[H-].[Na+]
InChIInChI=1S/C9H20O.C9H18O.B.Na.H/c2*1-3-5-6-7-8-9(10)4-2;;;/h9-10H,3-8H2,1-2H3;3-8H2,1-2H3;;;/q;;;+1;-1
InChIKeyNHHZZYUATNODQW-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxytriacontan-11-one
CID 163074404
3-hydroxyhenicosan-6-one
CID 161363871
6-hydroxytritriacontan-3-one
CID 163195749
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
icosan-3-ol
CID 14940768
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
11-hydroxynonadecan-9-one
CID 100944351
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
6-hydroxypentacosan-8-one
CID 131751819
icosane-3,10-diol
CID 141217833
tetracosane-3,13-dione
CID 143607999

Frequently Asked Questions

What is the IUPAC name of CID 159048061?
The IUPAC name of CID 159048061 (CID 159048061) is not available.
What is the SMILES notation for CID 159048061?
The canonical SMILES for CID 159048061 is CCCCCCC(=O)CC.CCCCCCC(O)CC.[B].[H-].[Na+].
What is the InChIKey of CID 159048061?
The InChIKey is NHHZZYUATNODQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O.C9H18O.B.Na.H/c2*1-3-5-6-7-8-9(10)4-2;;;/h9-10H,3-8H2,1-2H3;3-8H2,1-2H3;;;/q;;;+1;-1.
What are the key properties of CID 159048061?
CID 159048061 has a molecular weight of 321.31 g/mol, XLogP of 2.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159048061 is sourced from PubChem (CID 159048061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).