2-methylpropyl 6-(dihexylamino)-6-oxohexanoate

C22H43NO3 — CID 91705306

IUPAC2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C22H43NO3/c1-5-7-9-13-17-23(18-14-10-8-6-2)21(24)15-11-12-16-22(25)26-19-20(3)4/h20H,5-19H2,1-4H3
InChIKeyJSTXQIAXXGSPFB-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.74
Rot. Bonds17

About 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate

2-methylpropyl 6-(dihexylamino)-6-oxohexanoate (PubChem CID 91705306) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate.

Molecular Properties

Compound Name2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
PubChem CID91705306
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
SMILESCCCCCCN(CCCCCC)C(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C22H43NO3/c1-5-7-9-13-17-23(18-14-10-8-6-2)21(24)15-11-12-16-22(25)26-19-20(3)4/h20H,5-19H2,1-4H3
InChIKeyJSTXQIAXXGSPFB-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
CID 178056619
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
N-butyl-N-octyldecanamide
CID 18913402
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate?
The IUPAC name of 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate (CID 91705306) is 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate.
What is the SMILES notation for 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate?
The canonical SMILES for 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate is CCCCCCN(CCCCCC)C(=O)CCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate?
The InChIKey is JSTXQIAXXGSPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-5-7-9-13-17-23(18-14-10-8-6-2)21(24)15-11-12-16-22(25)26-19-20(3)4/h20H,5-19H2,1-4H3.
What are the key properties of 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate?
2-methylpropyl 6-(dihexylamino)-6-oxohexanoate has a molecular weight of 369.59 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(dihexylamino)-6-oxohexanoate is sourced from PubChem (CID 91705306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).