CID 100998331

C16H24NO3 — CID 100998331

IUPAC—
SMILESCC(C)(C)N([O])C(c1ccccc1)C(O)C1CCCO1
InChIInChI=1S/C16H24NO3/c1-16(2,3)17(19)14(12-8-5-4-6-9-12)15(18)13-10-7-11-20-13/h4-6,8-9,13-15,18H,7,10-11H2,1-3H3
InChIKeyGCBLVIWDCKQSGI-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.71
Rot. Bonds4

About CID 100998331

CID 100998331 (PubChem CID 100998331) has the molecular formula C16H24NO3 and a molecular weight of 278.37 g/mol.

Molecular Properties

Compound NameCID 100998331
PubChem CID100998331
Molecular FormulaC16H24NO3
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name—
SMILESCC(C)(C)N([O])C(c1ccccc1)C(O)C1CCCO1
InChIInChI=1S/C16H24NO3/c1-16(2,3)17(19)14(12-8-5-4-6-9-12)15(18)13-10-7-11-20-13/h4-6,8-9,13-15,18H,7,10-11H2,1-3H3
InChIKeyGCBLVIWDCKQSGI-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 100998331?
The IUPAC name of CID 100998331 (CID 100998331) is not available.
What is the SMILES notation for CID 100998331?
The canonical SMILES for CID 100998331 is CC(C)(C)N([O])C(c1ccccc1)C(O)C1CCCO1.
What is the InChIKey of CID 100998331?
The InChIKey is GCBLVIWDCKQSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO3/c1-16(2,3)17(19)14(12-8-5-4-6-9-12)15(18)13-10-7-11-20-13/h4-6,8-9,13-15,18H,7,10-11H2,1-3H3.
What are the key properties of CID 100998331?
CID 100998331 has a molecular weight of 278.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100998331 is sourced from PubChem (CID 100998331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).