CID 58178665

C13H25ClNO2 — CID 58178665

IUPAC—
SMILESCC1(C)CC(OCCCCCl)CC(C)(C)N1[O]
InChIInChI=1S/C13H25ClNO2/c1-12(2)9-11(17-8-6-5-7-14)10-13(3,4)15(12)16/h11H,5-10H2,1-4H3
InChIKeyGUQLWVGXHDBYPV-UHFFFAOYSA-N
MW262.80 g/mol
LogP3.39
Rot. Bonds5

About CID 58178665

CID 58178665 (PubChem CID 58178665) has the molecular formula C13H25ClNO2 and a molecular weight of 262.80 g/mol.

Molecular Properties

Compound NameCID 58178665
PubChem CID58178665
Molecular FormulaC13H25ClNO2
Molecular Weight262.80 g/mol
Exact Mass262.16
IUPAC Name—
SMILESCC1(C)CC(OCCCCCl)CC(C)(C)N1[O]
InChIInChI=1S/C13H25ClNO2/c1-12(2)9-11(17-8-6-5-7-14)10-13(3,4)15(12)16/h11H,5-10H2,1-4H3
InChIKeyGUQLWVGXHDBYPV-UHFFFAOYSA-N
XLogP3.39
TPSA32.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.80
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58178665?
The IUPAC name of CID 58178665 (CID 58178665) is not available.
What is the SMILES notation for CID 58178665?
The canonical SMILES for CID 58178665 is CC1(C)CC(OCCCCCl)CC(C)(C)N1[O].
What is the InChIKey of CID 58178665?
The InChIKey is GUQLWVGXHDBYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClNO2/c1-12(2)9-11(17-8-6-5-7-14)10-13(3,4)15(12)16/h11H,5-10H2,1-4H3.
What are the key properties of CID 58178665?
CID 58178665 has a molecular weight of 262.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58178665 is sourced from PubChem (CID 58178665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).