CID 91016004

C22H31- — CID 91016004

IUPAC—
SMILES[CH2-]c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1
InChIInChI=1S/C22H31/c1-16-21(18-10-4-5-11-18)14-20(17-8-2-3-9-17)15-22(16)19-12-6-7-13-19/h14-15,17-19H,1-13H2/q-1
InChIKeyNNVFTLKAZSOAFL-UHFFFAOYSA-N
MW295.49 g/mol
LogP6.84
Rot. Bonds3

About CID 91016004

CID 91016004 (PubChem CID 91016004) has the molecular formula C22H31- and a molecular weight of 295.49 g/mol.

Molecular Properties

Compound NameCID 91016004
PubChem CID91016004
Molecular FormulaC22H31-
Molecular Weight295.49 g/mol
Exact Mass295.24
IUPAC Name—
SMILES[CH2-]c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1
InChIInChI=1S/C22H31/c1-16-21(18-10-4-5-11-18)14-20(17-8-2-3-9-17)15-22(16)19-12-6-7-13-19/h14-15,17-19H,1-13H2/q-1
InChIKeyNNVFTLKAZSOAFL-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91016004?
The IUPAC name of CID 91016004 (CID 91016004) is not available.
What is the SMILES notation for CID 91016004?
The canonical SMILES for CID 91016004 is [CH2-]c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.
What is the InChIKey of CID 91016004?
The InChIKey is NNVFTLKAZSOAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31/c1-16-21(18-10-4-5-11-18)14-20(17-8-2-3-9-17)15-22(16)19-12-6-7-13-19/h14-15,17-19H,1-13H2/q-1.
What are the key properties of CID 91016004?
CID 91016004 has a molecular weight of 295.49 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91016004 is sourced from PubChem (CID 91016004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).