CID 159163951

C13H29NO3 — CID 159163951

IUPAC—
SMILESCOCCCNC(=O)CCCC(=O)C(C)C.[3H]C.[3H][3H]
InChIInChI=1S/C12H23NO3.CH4.H2/c1-10(2)11(14)6-4-7-12(15)13-8-5-9-16-3;;/h10H,4-9H2,1-3H3,(H,13,15);1H4;1H/i;1T;1+2T
InChIKeyKKVLMGXXTDEAKZ-LIHUOODCSA-N
MW253.40 g/mol
LogP2.42
Rot. Bonds9

About CID 159163951

CID 159163951 (PubChem CID 159163951) has the molecular formula C13H29NO3 and a molecular weight of 253.40 g/mol.

Molecular Properties

Compound NameCID 159163951
PubChem CID159163951
Molecular FormulaC13H29NO3
Molecular Weight253.40 g/mol
Exact Mass253.24
IUPAC Name—
SMILESCOCCCNC(=O)CCCC(=O)C(C)C.[3H]C.[3H][3H]
InChIInChI=1S/C12H23NO3.CH4.H2/c1-10(2)11(14)6-4-7-12(15)13-8-5-9-16-3;;/h10H,4-9H2,1-3H3,(H,13,15);1H4;1H/i;1T;1+2T
InChIKeyKKVLMGXXTDEAKZ-LIHUOODCSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304
N-(3-methoxypropyl)-4-sulfanylbutanamide
CID 58311886
7-methyl-N-[6-[(7-methyl-6-oxooctanoyl)amino]hexyl]-6-oxooctanamide;molecular hydrogen
CID 145408102
methyl 5-(4-methoxybutylamino)-5-oxopentanoate
CID 87688310
6-hydroxy-N-(3-methoxypropyl)hexanamide
CID 177359571
N'-(3-methoxypropyl)decanediamide
CID 89083408
7-methyl-6-oxo-N-(6-oxoheptyl)octanamide
CID 138632671
7-amino-N-(3-methoxypropyl)heptanamide
CID 43153320
N-hexyl-7-methyl-6-oxooctanamide
CID 145408132
N-(7-methyl-6-oxooctyl)-6-oxoheptanamide
CID 129055878
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
5-methoxy-N-(2-methoxyethyl)pentanamide
CID 58281484

Frequently Asked Questions

What is the IUPAC name of CID 159163951?
The IUPAC name of CID 159163951 (CID 159163951) is not available.
What is the SMILES notation for CID 159163951?
The canonical SMILES for CID 159163951 is COCCCNC(=O)CCCC(=O)C(C)C.[3H]C.[3H][3H].
What is the InChIKey of CID 159163951?
The InChIKey is KKVLMGXXTDEAKZ-LIHUOODCSA-N. The full InChI is InChI=1S/C12H23NO3.CH4.H2/c1-10(2)11(14)6-4-7-12(15)13-8-5-9-16-3;;/h10H,4-9H2,1-3H3,(H,13,15);1H4;1H/i;1T;1+2T.
What are the key properties of CID 159163951?
CID 159163951 has a molecular weight of 253.40 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159163951 is sourced from PubChem (CID 159163951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).