CID 66930918

C26H38BO6 — CID 66930918

IUPAC—
SMILESCCCCCc1cc(OC)c(O[B]Oc2c(OC)cc(CCCCC)cc2OC)c(OC)c1
InChIInChI=1S/C26H38BO6/c1-7-9-11-13-19-15-21(28-3)25(22(16-19)29-4)32-27-33-26-23(30-5)17-20(14-12-10-8-2)18-24(26)31-6/h15-18H,7-14H2,1-6H3
InChIKeySRPWKKSKZOPCAU-UHFFFAOYSA-N
MW457.40 g/mol
LogP6.18
Rot. Bonds16

About CID 66930918

CID 66930918 (PubChem CID 66930918) has the molecular formula C26H38BO6 and a molecular weight of 457.40 g/mol.

Molecular Properties

Compound NameCID 66930918
PubChem CID66930918
Molecular FormulaC26H38BO6
Molecular Weight457.40 g/mol
Exact Mass457.28
IUPAC Name—
SMILESCCCCCc1cc(OC)c(O[B]Oc2c(OC)cc(CCCCC)cc2OC)c(OC)c1
InChIInChI=1S/C26H38BO6/c1-7-9-11-13-19-15-21(28-3)25(22(16-19)29-4)32-27-33-26-23(30-5)17-20(14-12-10-8-2)18-24(26)31-6/h15-18H,7-14H2,1-6H3
InChIKeySRPWKKSKZOPCAU-UHFFFAOYSA-N
XLogP6.18
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435
3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
4-(2,6-dimethoxy-4-pentylphenyl)pyridine
CID 178159447
4-hexyl-2-methoxyaniline
CID 70551686
7-methoxy-5-pentyl-1-benzofuran
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3-methoxy-2-pentyl-5-propylphenol
CID 134929797

Frequently Asked Questions

What is the IUPAC name of CID 66930918?
The IUPAC name of CID 66930918 (CID 66930918) is not available.
What is the SMILES notation for CID 66930918?
The canonical SMILES for CID 66930918 is CCCCCc1cc(OC)c(O[B]Oc2c(OC)cc(CCCCC)cc2OC)c(OC)c1.
What is the InChIKey of CID 66930918?
The InChIKey is SRPWKKSKZOPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BO6/c1-7-9-11-13-19-15-21(28-3)25(22(16-19)29-4)32-27-33-26-23(30-5)17-20(14-12-10-8-2)18-24(26)31-6/h15-18H,7-14H2,1-6H3.
What are the key properties of CID 66930918?
CID 66930918 has a molecular weight of 457.40 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66930918 is sourced from PubChem (CID 66930918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).