[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid

C16H25BO3 — CID 69379924

IUPAC[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
SMILESCC(C)=CCC[C@H](C)CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C16H25BO3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-10,14,18-19H,4,6,11-12H2,1-3H3/t14-/m0/s1
InChIKeyGVPNNXAWVKXHKN-AWEZNQCLSA-N
MW276.19 g/mol
LogP2.52
Rot. Bonds8

About [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid

[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid (PubChem CID 69379924) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
PubChem CID69379924
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
SMILESCC(C)=CCC[C@H](C)CCOc1ccc(B(O)O)cc1
InChIInChI=1S/C16H25BO3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-10,14,18-19H,4,6,11-12H2,1-3H3/t14-/m0/s1
InChIKeyGVPNNXAWVKXHKN-AWEZNQCLSA-N
XLogP2.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(3,7-dimethyloct-6-enoxy)phenyl]-N-hydroxymethanimidamide
CID 20763356
2-(3,7-dimethyloct-6-enoxy)pyrimidine
CID 139618937
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phenazine
CID 5281992
4-[5-(4-hydroxyphenoxy)-3-methylpentoxy]phenol
CID 20548958
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
(4-prop-2-ynoxyphenyl)boronic acid
CID 119086652
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
bis(3,7-dimethyloct-6-enoxy)methanediol
CID 18544976

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid?
The IUPAC name of [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid (CID 69379924) is [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid?
The canonical SMILES for [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid is CC(C)=CCC[C@H](C)CCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid?
The InChIKey is GVPNNXAWVKXHKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25BO3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-10,14,18-19H,4,6,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid?
[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid has a molecular weight of 276.19 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid is sourced from PubChem (CID 69379924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).