CID 123184057

C16H23BO2 — CID 123184057

IUPAC—
SMILESC=C(C)C(C)(C)c1ccccc1OC(C)=O.[B]CC
InChIInChI=1S/C14H18O2.C2H5B/c1-10(2)14(4,5)12-8-6-7-9-13(12)16-11(3)15;1-2-3/h6-9H,1H2,2-5H3;2H2,1H3
InChIKeyMMKQEOJDGAEVBP-UHFFFAOYSA-N
MW258.17 g/mol
LogP4.06
Rot. Bonds3

About CID 123184057

CID 123184057 (PubChem CID 123184057) has the molecular formula C16H23BO2 and a molecular weight of 258.17 g/mol.

Molecular Properties

Compound NameCID 123184057
PubChem CID123184057
Molecular FormulaC16H23BO2
Molecular Weight258.17 g/mol
Exact Mass258.18
IUPAC Name—
SMILESC=C(C)C(C)(C)c1ccccc1OC(C)=O.[B]CC
InChIInChI=1S/C14H18O2.C2H5B/c1-10(2)14(4,5)12-8-6-7-9-13(12)16-11(3)15;1-2-3/h6-9H,1H2,2-5H3;2H2,1H3
InChIKeyMMKQEOJDGAEVBP-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 158153918
[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
CID 175103447
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
CID 58482563
CID 58482563
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 22141672

Frequently Asked Questions

What is the IUPAC name of CID 123184057?
The IUPAC name of CID 123184057 (CID 123184057) is not available.
What is the SMILES notation for CID 123184057?
The canonical SMILES for CID 123184057 is C=C(C)C(C)(C)c1ccccc1OC(C)=O.[B]CC.
What is the InChIKey of CID 123184057?
The InChIKey is MMKQEOJDGAEVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C2H5B/c1-10(2)14(4,5)12-8-6-7-9-13(12)16-11(3)15;1-2-3/h6-9H,1H2,2-5H3;2H2,1H3.
What are the key properties of CID 123184057?
CID 123184057 has a molecular weight of 258.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123184057 is sourced from PubChem (CID 123184057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).