CID 164591551

C13H19BO3 — CID 164591551

IUPAC—
SMILES[B]C(C)(O)CCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H19BO3/c1-13(14,15)6-4-5-10-7-11(16-2)9-12(8-10)17-3/h7-9,15H,4-6H2,1-3H3
InChIKeyDFFHCZGWWZWDFJ-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.90
Rot. Bonds6

About CID 164591551

CID 164591551 (PubChem CID 164591551) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol.

Molecular Properties

Compound NameCID 164591551
PubChem CID164591551
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Name—
SMILES[B]C(C)(O)CCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H19BO3/c1-13(14,15)6-4-5-10-7-11(16-2)9-12(8-10)17-3/h7-9,15H,4-6H2,1-3H3
InChIKeyDFFHCZGWWZWDFJ-UHFFFAOYSA-N
XLogP1.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
1-butyl-3,5-dimethoxybenzene
CID 524875
3-butyl-5-methoxyphenol
CID 12836529
1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
CID 11769782
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
1-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
2-(3,5-dimethoxyphenyl)ethyl-trimethoxysilane
CID 59566880
sodium 2-(3,5-dimethoxyphenyl)ethanolate
CID 175142417
1,3-dimethoxy-5-non-8-ynylbenzene
CID 10978220
3-(3-chloro-5-methoxyphenyl)propan-1-ol
CID 117289609
2-[2-(3,5-dimethoxyphenyl)ethyl]-1,3-dioxolane
CID 12068613

Frequently Asked Questions

What is the IUPAC name of CID 164591551?
The IUPAC name of CID 164591551 (CID 164591551) is not available.
What is the SMILES notation for CID 164591551?
The canonical SMILES for CID 164591551 is [B]C(C)(O)CCCc1cc(OC)cc(OC)c1.
What is the InChIKey of CID 164591551?
The InChIKey is DFFHCZGWWZWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO3/c1-13(14,15)6-4-5-10-7-11(16-2)9-12(8-10)17-3/h7-9,15H,4-6H2,1-3H3.
What are the key properties of CID 164591551?
CID 164591551 has a molecular weight of 234.10 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164591551 is sourced from PubChem (CID 164591551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).