CID 145408954

C17H27N2O3 — CID 145408954

IUPAC—
SMILESCC(C)(C)C1=C[CH]1.CCOC(=O)CN(CCCC#N)C(C)=O
InChIInChI=1S/C10H16N2O3.C7H11/c1-3-15-10(14)8-12(9(2)13)7-5-4-6-11;1-7(2,3)6-4-5-6/h3-5,7-8H2,1-2H3;4-5H,1-3H3
InChIKeyAWDDRLYORNJKAU-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.88
Rot. Bonds6

About CID 145408954

CID 145408954 (PubChem CID 145408954) has the molecular formula C17H27N2O3 and a molecular weight of 307.41 g/mol.

Molecular Properties

Compound NameCID 145408954
PubChem CID145408954
Molecular FormulaC17H27N2O3
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name—
SMILESCC(C)(C)C1=C[CH]1.CCOC(=O)CN(CCCC#N)C(C)=O
InChIInChI=1S/C10H16N2O3.C7H11/c1-3-15-10(14)8-12(9(2)13)7-5-4-6-11;1-7(2,3)6-4-5-6/h3-5,7-8H2,1-2H3;4-5H,1-3H3
InChIKeyAWDDRLYORNJKAU-UHFFFAOYSA-N
XLogP2.88
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145408954?
The IUPAC name of CID 145408954 (CID 145408954) is not available.
What is the SMILES notation for CID 145408954?
The canonical SMILES for CID 145408954 is CC(C)(C)C1=C[CH]1.CCOC(=O)CN(CCCC#N)C(C)=O.
What is the InChIKey of CID 145408954?
The InChIKey is AWDDRLYORNJKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3.C7H11/c1-3-15-10(14)8-12(9(2)13)7-5-4-6-11;1-7(2,3)6-4-5-6/h3-5,7-8H2,1-2H3;4-5H,1-3H3.
What are the key properties of CID 145408954?
CID 145408954 has a molecular weight of 307.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145408954 is sourced from PubChem (CID 145408954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).