CID 143682417

C35H49F — CID 143682417

IUPAC—
SMILESC=C[CH]/C(=C\C=C(\C(C)C1CC1)C1(C=CC(C)(C)F)[CH]/C1=C/C=C)C1CC(CC(=C)CCCCC)C1
InChIInChI=1S/C35H49F/c1-8-11-12-15-26(4)22-28-23-31(24-28)30(13-9-2)18-19-33(27(5)29-16-17-29)35(21-20-34(6,7)36)25-32(35)14-10-3/h9-10,13-14,18-21,25,27-29,31H,2-4,8,11-12,15-17,22-24H2,1,5-7H3/b21-20?,30-18+,32-14-,33-19-
InChIKeyDJKZPJVZQDRKQP-VIUKFSPGSA-N
MW488.78 g/mol
LogP10.45
Rot. Bonds16

About CID 143682417

CID 143682417 (PubChem CID 143682417) has the molecular formula C35H49F and a molecular weight of 488.78 g/mol.

Molecular Properties

Compound NameCID 143682417
PubChem CID143682417
Molecular FormulaC35H49F
Molecular Weight488.78 g/mol
Exact Mass488.38
IUPAC Name—
SMILESC=C[CH]/C(=C\C=C(\C(C)C1CC1)C1(C=CC(C)(C)F)[CH]/C1=C/C=C)C1CC(CC(=C)CCCCC)C1
InChIInChI=1S/C35H49F/c1-8-11-12-15-26(4)22-28-23-31(24-28)30(13-9-2)18-19-33(27(5)29-16-17-29)35(21-20-34(6,7)36)25-32(35)14-10-3/h9-10,13-14,18-21,25,27-29,31H,2-4,8,11-12,15-17,22-24H2,1,5-7H3/b21-20?,30-18+,32-14-,33-19-
InChIKeyDJKZPJVZQDRKQP-VIUKFSPGSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 143682417?
The IUPAC name of CID 143682417 (CID 143682417) is not available.
What is the SMILES notation for CID 143682417?
The canonical SMILES for CID 143682417 is C=C[CH]/C(=C\C=C(\C(C)C1CC1)C1(C=CC(C)(C)F)[CH]/C1=C/C=C)C1CC(CC(=C)CCCCC)C1.
What is the InChIKey of CID 143682417?
The InChIKey is DJKZPJVZQDRKQP-VIUKFSPGSA-N. The full InChI is InChI=1S/C35H49F/c1-8-11-12-15-26(4)22-28-23-31(24-28)30(13-9-2)18-19-33(27(5)29-16-17-29)35(21-20-34(6,7)36)25-32(35)14-10-3/h9-10,13-14,18-21,25,27-29,31H,2-4,8,11-12,15-17,22-24H2,1,5-7H3/b21-20?,30-18+,32-14-,33-19-.
What are the key properties of CID 143682417?
CID 143682417 has a molecular weight of 488.78 g/mol, XLogP of 10.45, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143682417 is sourced from PubChem (CID 143682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).