3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid

C31H52N2O6 — CID 123509998

IUPAC3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid
SMILESCCCCCCNC(=O)C(CCCC)Oc1cc(OC(CCCC)C(=O)NCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C31H52N2O6/c1-5-9-13-15-19-32-29(34)27(17-11-7-3)38-25-21-24(31(36)37)22-26(23-25)39-28(18-12-8-4)30(35)33-20-16-14-10-6-2/h21-23,27-28H,5-20H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyJGDQETZCXGBMJC-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.65
Rot. Bonds23

About 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid

3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid (PubChem CID 123509998) has the molecular formula C31H52N2O6 and a molecular weight of 548.77 g/mol. Its IUPAC name is 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid
PubChem CID123509998
Molecular FormulaC31H52N2O6
Molecular Weight548.77 g/mol
Exact Mass548.38
IUPAC Name3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid
SMILESCCCCCCNC(=O)C(CCCC)Oc1cc(OC(CCCC)C(=O)NCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C31H52N2O6/c1-5-9-13-15-19-32-29(34)27(17-11-7-3)38-25-21-24(31(36)37)22-26(23-25)39-28(18-12-8-4)30(35)33-20-16-14-10-6-2/h21-23,27-28H,5-20H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyJGDQETZCXGBMJC-UHFFFAOYSA-N
XLogP6.65
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxyphenoxy)-N-pentylbutanamide
CID 92683293
carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium
CID 132582979
4-(1-carboxydecoxy)benzoic acid
CID 23304106
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
(2S)-2-naphthalen-2-yloxy-N-pentylbutanamide
CID 92647112
2-butoxy-N-pentyldecanamide
CID 54280474
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
CID 131885807
CID 131885807

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid?
The IUPAC name of 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid (CID 123509998) is 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid?
The canonical SMILES for 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid is CCCCCCNC(=O)C(CCCC)Oc1cc(OC(CCCC)C(=O)NCCCCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid?
The InChIKey is JGDQETZCXGBMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O6/c1-5-9-13-15-19-32-29(34)27(17-11-7-3)38-25-21-24(31(36)37)22-26(23-25)39-28(18-12-8-4)30(35)33-20-16-14-10-6-2/h21-23,27-28H,5-20H2,1-4H3,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid?
3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid has a molecular weight of 548.77 g/mol, XLogP of 6.65, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid is sourced from PubChem (CID 123509998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).