CID 163491996

C15H31B2O4 — CID 163491996

IUPAC—
SMILESCCC(C)C1(C)OB([B]OC(C)(C)C(C)(C)O)OC1(C)C
InChIInChI=1S/C15H31B2O4/c1-10-11(2)15(9)14(7,8)20-17(21-15)16-19-13(5,6)12(3,4)18/h11,18H,10H2,1-9H3
InChIKeyCNVCGYKIHWEJAQ-UHFFFAOYSA-N
MW297.03 g/mol
LogP2.79
Rot. Bonds6

About CID 163491996

CID 163491996 (PubChem CID 163491996) has the molecular formula C15H31B2O4 and a molecular weight of 297.03 g/mol.

Molecular Properties

Compound NameCID 163491996
PubChem CID163491996
Molecular FormulaC15H31B2O4
Molecular Weight297.03 g/mol
Exact Mass297.24
IUPAC Name—
SMILESCCC(C)C1(C)OB([B]OC(C)(C)C(C)(C)O)OC1(C)C
InChIInChI=1S/C15H31B2O4/c1-10-11(2)15(9)14(7,8)20-17(21-15)16-19-13(5,6)12(3,4)18/h11,18H,10H2,1-9H3
InChIKeyCNVCGYKIHWEJAQ-UHFFFAOYSA-N
XLogP2.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.03
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 90346656
CID 90346656
2-(4-butan-2-yl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144892826
CID 175613158
CID 175613158
2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,N-bis(trimethylsilyl)butan-1-amine
CID 13491260
4,4,5,5-tetramethyl-2-[(3R)-3-methylpentan-2-yl]-1,3,2-dioxaborolane
CID 163771511
CID 155742375
CID 155742375
2,3,6-trimethyloctan-3-ol
CID 122367206
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-ol
CID 170985239
2-butan-2-yloxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70947330
3-methylpentan-2-ol;3-methylpentan-3-ol
CID 158561904
3,4,5,6-tetramethyloctan-4-ol
CID 121007351
2,3,4-trimethylhexane-2,3-diol
CID 12714107

Frequently Asked Questions

What is the IUPAC name of CID 163491996?
The IUPAC name of CID 163491996 (CID 163491996) is not available.
What is the SMILES notation for CID 163491996?
The canonical SMILES for CID 163491996 is CCC(C)C1(C)OB([B]OC(C)(C)C(C)(C)O)OC1(C)C.
What is the InChIKey of CID 163491996?
The InChIKey is CNVCGYKIHWEJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31B2O4/c1-10-11(2)15(9)14(7,8)20-17(21-15)16-19-13(5,6)12(3,4)18/h11,18H,10H2,1-9H3.
What are the key properties of CID 163491996?
CID 163491996 has a molecular weight of 297.03 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163491996 is sourced from PubChem (CID 163491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).