CID 138983957

C13H21O — CID 138983957

IUPAC—
SMILES[CH2][C@]1(CCC2=CCCCC2)CCCO1
InChIInChI=1S/C13H21O/c1-13(9-5-11-14-13)10-8-12-6-3-2-4-7-12/h6H,1-5,7-11H2/t13-/m1/s1
InChIKeyNJJQQEXTQOQTML-CYBMUJFWSA-N
MW193.31 g/mol
LogP3.65
Rot. Bonds3

About CID 138983957

CID 138983957 (PubChem CID 138983957) has the molecular formula C13H21O and a molecular weight of 193.31 g/mol.

Molecular Properties

Compound NameCID 138983957
PubChem CID138983957
Molecular FormulaC13H21O
Molecular Weight193.31 g/mol
Exact Mass193.16
IUPAC Name—
SMILES[CH2][C@]1(CCC2=CCCCC2)CCCO1
InChIInChI=1S/C13H21O/c1-13(9-5-11-14-13)10-8-12-6-3-2-4-7-12/h6H,1-5,7-11H2/t13-/m1/s1
InChIKeyNJJQQEXTQOQTML-CYBMUJFWSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138983957?
The IUPAC name of CID 138983957 (CID 138983957) is not available.
What is the SMILES notation for CID 138983957?
The canonical SMILES for CID 138983957 is [CH2][C@]1(CCC2=CCCCC2)CCCO1.
What is the InChIKey of CID 138983957?
The InChIKey is NJJQQEXTQOQTML-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21O/c1-13(9-5-11-14-13)10-8-12-6-3-2-4-7-12/h6H,1-5,7-11H2/t13-/m1/s1.
What are the key properties of CID 138983957?
CID 138983957 has a molecular weight of 193.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138983957 is sourced from PubChem (CID 138983957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).