CID 156665830

C27H39BO3 — CID 156665830

IUPAC—
SMILES[B]C1=C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)=C1C(=O)CCC(C)C
InChIInChI=1S/C27H39BO3/c1-17(2)9-11-21-24(28)23(22(29)12-10-18(3)4)26(31)27(25(21)30,15-13-19(5)6)16-14-20(7)8/h9,13-14,18,31H,10-12,15-16H2,1-8H3
InChIKeyMFYUUFHTRILGTN-UHFFFAOYSA-N
MW422.42 g/mol
LogP6.86
Rot. Bonds10

About CID 156665830

CID 156665830 (PubChem CID 156665830) has the molecular formula C27H39BO3 and a molecular weight of 422.42 g/mol.

Molecular Properties

Compound NameCID 156665830
PubChem CID156665830
Molecular FormulaC27H39BO3
Molecular Weight422.42 g/mol
Exact Mass422.30
IUPAC Name—
SMILES[B]C1=C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)=C1C(=O)CCC(C)C
InChIInChI=1S/C27H39BO3/c1-17(2)9-11-21-24(28)23(22(29)12-10-18(3)4)26(31)27(25(21)30,15-13-19(5)6)16-14-20(7)8/h9,13-14,18,31H,10-12,15-16H2,1-8H3
InChIKeyMFYUUFHTRILGTN-UHFFFAOYSA-N
XLogP6.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 56.86
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 156665830?
The IUPAC name of CID 156665830 (CID 156665830) is not available.
What is the SMILES notation for CID 156665830?
The canonical SMILES for CID 156665830 is [B]C1=C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)=C1C(=O)CCC(C)C.
What is the InChIKey of CID 156665830?
The InChIKey is MFYUUFHTRILGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BO3/c1-17(2)9-11-21-24(28)23(22(29)12-10-18(3)4)26(31)27(25(21)30,15-13-19(5)6)16-14-20(7)8/h9,13-14,18,31H,10-12,15-16H2,1-8H3.
What are the key properties of CID 156665830?
CID 156665830 has a molecular weight of 422.42 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156665830 is sourced from PubChem (CID 156665830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).