6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid

C15H29NO4 — CID 135192611

IUPAC6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid
SMILESCC(C)CCC(C)(C)OC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H29NO4/c1-12(2)9-10-15(3,4)20-14(19)16-11-7-5-6-8-13(17)18/h12H,5-11H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyNJRAESHTMFIQLV-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.57
Rot. Bonds10

About 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid

6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid (PubChem CID 135192611) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid
PubChem CID135192611
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid
SMILESCC(C)CCC(C)(C)OC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H29NO4/c1-12(2)9-10-15(3,4)20-14(19)16-11-7-5-6-8-13(17)18/h12H,5-11H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyNJRAESHTMFIQLV-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.57
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

tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-prop-2-enyldecanoic acid
CID 138632585
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
7,7,14-trimethylpentadecanoic acid
CID 91490028
16-methylheptadecanoic acid
CID 87200881
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?
The IUPAC name of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid (CID 135192611) is 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid is CC(C)CCC(C)(C)OC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?
The InChIKey is NJRAESHTMFIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-12(2)9-10-15(3,4)20-14(19)16-11-7-5-6-8-13(17)18/h12H,5-11H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?
6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid is sourced from PubChem (CID 135192611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).