12-(diethylamino)-12-oxododecanoic acid

C16H31NO3 — CID 19794003

IUPAC12-(diethylamino)-12-oxododecanoic acid
SMILESCCN(CC)C(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C16H31NO3/c1-3-17(4-2)15(18)13-11-9-7-5-6-8-10-12-14-16(19)20/h3-14H2,1-2H3,(H,19,20)
InChIKeyPMNRVUVHYHEXEC-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.84
Rot. Bonds13

About 12-(diethylamino)-12-oxododecanoic acid

12-(diethylamino)-12-oxododecanoic acid (PubChem CID 19794003) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 12-(diethylamino)-12-oxododecanoic acid.

Molecular Properties

Compound Name12-(diethylamino)-12-oxododecanoic acid
PubChem CID19794003
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name12-(diethylamino)-12-oxododecanoic acid
SMILESCCN(CC)C(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C16H31NO3/c1-3-17(4-2)15(18)13-11-9-7-5-6-8-10-12-14-16(19)20/h3-14H2,1-2H3,(H,19,20)
InChIKeyPMNRVUVHYHEXEC-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-amino-2-oxoethyl)-ethylamino]-6-oxohexanoic acid
CID 103101524
6-[ethyl(2-ethylbutyl)amino]-6-oxohexanoic acid
CID 43588237
8-[ethyl(methyl)amino]-8-oxooctanoic acid
CID 175615328
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
3-[[5-(diethylamino)-5-oxopentanoyl]-methylamino]propanoic acid
CID 119232796
2-[[4-(diethylamino)-4-oxobutyl]amino]acetic acid
CID 43465984
N,N,N',N'-tetraethyl-5-oxononanediamide
CID 24828551
bromozinc(1+);N,N-diethylpentanamide
CID 134897619
3-[[5-(diethylamino)-5-oxopentanoyl]amino]propanoic acid
CID 119177201
5-bromo-N,N-diethylpentanamide
CID 11459002
methanol;tridecanedioic acid
CID 175511493

Frequently Asked Questions

What is the IUPAC name of 12-(diethylamino)-12-oxododecanoic acid?
The IUPAC name of 12-(diethylamino)-12-oxododecanoic acid (CID 19794003) is 12-(diethylamino)-12-oxododecanoic acid.
What is the SMILES notation for 12-(diethylamino)-12-oxododecanoic acid?
The canonical SMILES for 12-(diethylamino)-12-oxododecanoic acid is CCN(CC)C(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-(diethylamino)-12-oxododecanoic acid?
The InChIKey is PMNRVUVHYHEXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-3-17(4-2)15(18)13-11-9-7-5-6-8-10-12-14-16(19)20/h3-14H2,1-2H3,(H,19,20).
What are the key properties of 12-(diethylamino)-12-oxododecanoic acid?
12-(diethylamino)-12-oxododecanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(diethylamino)-12-oxododecanoic acid is sourced from PubChem (CID 19794003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).