2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid

C31H51NO6 — CID 57026221

IUPAC2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid
SMILESCCCCCCCCC(CCCCCCC)Nc1ccc(C(=O)OC(C)(C)C(=O)OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C31H51NO6/c1-7-9-11-13-15-17-19-25(18-16-14-12-10-8-2)32-26-22-20-24(21-23-26)27(33)37-31(5,6)29(36)38-30(3,4)28(34)35/h20-23,25,32H,7-19H2,1-6H3,(H,34,35)
InChIKeyPIMLAUFLDOYUHZ-UHFFFAOYSA-N
MW533.75 g/mol
LogP7.92
Rot. Bonds20

About 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid

2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid (PubChem CID 57026221) has the molecular formula C31H51NO6 and a molecular weight of 533.75 g/mol. Its IUPAC name is 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid
PubChem CID57026221
Molecular FormulaC31H51NO6
Molecular Weight533.75 g/mol
Exact Mass533.37
IUPAC Name2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid
SMILESCCCCCCCCC(CCCCCCC)Nc1ccc(C(=O)OC(C)(C)C(=O)OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C31H51NO6/c1-7-9-11-13-15-17-19-25(18-16-14-12-10-8-2)32-26-22-20-24(21-23-26)27(33)37-31(5,6)29(36)38-30(3,4)28(34)35/h20-23,25,32H,7-19H2,1-6H3,(H,34,35)
InChIKeyPIMLAUFLDOYUHZ-UHFFFAOYSA-N
XLogP7.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(hexadecan-3-ylamino)benzoate
CID 23457806
4-(2-acetamidotetradecylamino)benzoic acid
CID 57089067
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
N-tridecan-6-ylaniline
CID 151143089
5-(4-hydroxyanilino)tridecanoic acid
CID 139938501
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898
1-N,2-N-diphenyldodecane-1,2-diamine
CID 10784226
N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
CID 88842040
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
CID 131700933
octan-2-yl 4-acetamidobenzoate
CID 102596170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid (CID 57026221) is 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid is CCCCCCCCC(CCCCCCC)Nc1ccc(C(=O)OC(C)(C)C(=O)OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid?
The InChIKey is PIMLAUFLDOYUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO6/c1-7-9-11-13-15-17-19-25(18-16-14-12-10-8-2)32-26-22-20-24(21-23-26)27(33)37-31(5,6)29(36)38-30(3,4)28(34)35/h20-23,25,32H,7-19H2,1-6H3,(H,34,35).
What are the key properties of 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid?
2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid has a molecular weight of 533.75 g/mol, XLogP of 7.92, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(hexadecan-8-ylamino)benzoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 57026221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).