2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid

C24H41NO3 — CID 173353069

IUPAC2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCCCCCCCCCCC(C)(C)N.Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H29N.C11H12O3/c1-4-5-6-7-8-9-10-11-12-13(2,3)14;1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h4-12,14H2,1-3H3;2-5H,6-7H2,1H3,(H,13,14)
InChIKeyUXDWKOJRZRGWEG-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.30
Rot. Bonds13

About 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid

2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 173353069) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID173353069
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCCCCCCCCCCC(C)(C)N.Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H29N.C11H12O3/c1-4-5-6-7-8-9-10-11-12-13(2,3)14;1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h4-12,14H2,1-3H3;2-5H,6-7H2,1H3,(H,13,14)
InChIKeyUXDWKOJRZRGWEG-UHFFFAOYSA-N
XLogP6.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
hexanoic acid;1,4-xylene
CID 23205671
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
CID 101165457
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
dodecanedioic acid;1,4-xylene
CID 66586315

Frequently Asked Questions

What is the IUPAC name of 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid (CID 173353069) is 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid is CCCCCCCCCCC(C)(C)N.Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is UXDWKOJRZRGWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C11H12O3/c1-4-5-6-7-8-9-10-11-12-13(2,3)14;1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h4-12,14H2,1-3H3;2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid?
2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 391.60 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 173353069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).