CID 87769001

C12H15BO3 — CID 87769001

IUPAC—
SMILES[B]c1cc(C=O)cc(OC)c1OCCCC
InChIInChI=1S/C12H15BO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h6-8H,3-5H2,1-2H3
InChIKeyFTCHZYDUICBBGX-UHFFFAOYSA-N
MW218.06 g/mol
LogP1.48
Rot. Bonds6

About CID 87769001

CID 87769001 (PubChem CID 87769001) has the molecular formula C12H15BO3 and a molecular weight of 218.06 g/mol.

Molecular Properties

Compound NameCID 87769001
PubChem CID87769001
Molecular FormulaC12H15BO3
Molecular Weight218.06 g/mol
Exact Mass218.11
IUPAC Name—
SMILES[B]c1cc(C=O)cc(OC)c1OCCCC
InChIInChI=1S/C12H15BO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h6-8H,3-5H2,1-2H3
InChIKeyFTCHZYDUICBBGX-UHFFFAOYSA-N
XLogP1.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
CID 7139103
4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
CID 7139109
4-butoxy-3-(2-tert-butyl-4-methylphenoxy)-5-methoxybenzaldehyde
CID 7139106
4-[2-(dimethylamino)ethoxy]-3,5-dimethoxybenzaldehyde
CID 43516597
3,4,5-trihexoxybenzaldehyde
CID 15316903
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151
4-hexoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139193
3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139130
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695

Frequently Asked Questions

What is the IUPAC name of CID 87769001?
The IUPAC name of CID 87769001 (CID 87769001) is not available.
What is the SMILES notation for CID 87769001?
The canonical SMILES for CID 87769001 is [B]c1cc(C=O)cc(OC)c1OCCCC.
What is the InChIKey of CID 87769001?
The InChIKey is FTCHZYDUICBBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h6-8H,3-5H2,1-2H3.
What are the key properties of CID 87769001?
CID 87769001 has a molecular weight of 218.06 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87769001 is sourced from PubChem (CID 87769001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).