CID 89046388

C14H19BO3 — CID 89046388

IUPAC—
SMILES[B]c1c(OC)cccc1[C@@H](CCC)OCC1CO1
InChIInChI=1S/C14H19BO3/c1-3-5-12(18-9-10-8-17-10)11-6-4-7-13(16-2)14(11)15/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10?,12-/m1/s1
InChIKeyAKQYDTHJXDHNCJ-TVKKRMFBSA-N
MW246.12 g/mol
LogP1.75
Rot. Bonds7

About CID 89046388

CID 89046388 (PubChem CID 89046388) has the molecular formula C14H19BO3 and a molecular weight of 246.12 g/mol.

Molecular Properties

Compound NameCID 89046388
PubChem CID89046388
Molecular FormulaC14H19BO3
Molecular Weight246.12 g/mol
Exact Mass246.14
IUPAC Name—
SMILES[B]c1c(OC)cccc1[C@@H](CCC)OCC1CO1
InChIInChI=1S/C14H19BO3/c1-3-5-12(18-9-10-8-17-10)11-6-4-7-13(16-2)14(11)15/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10?,12-/m1/s1
InChIKeyAKQYDTHJXDHNCJ-TVKKRMFBSA-N
XLogP1.75
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226
2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane
CID 22382426
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
(2R)-2-[[(1S)-1-(2-methoxyphenyl)ethoxy]methyl]oxirane
CID 97180222
ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
CID 58580925
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 23044383
1-(1-ethoxypentyl)-2-methoxybenzene
CID 141341766
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
CID 174717627
(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane
CID 58572534

Frequently Asked Questions

What is the IUPAC name of CID 89046388?
The IUPAC name of CID 89046388 (CID 89046388) is not available.
What is the SMILES notation for CID 89046388?
The canonical SMILES for CID 89046388 is [B]c1c(OC)cccc1[C@@H](CCC)OCC1CO1.
What is the InChIKey of CID 89046388?
The InChIKey is AKQYDTHJXDHNCJ-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H19BO3/c1-3-5-12(18-9-10-8-17-10)11-6-4-7-13(16-2)14(11)15/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10?,12-/m1/s1.
What are the key properties of CID 89046388?
CID 89046388 has a molecular weight of 246.12 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89046388 is sourced from PubChem (CID 89046388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).