5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid

C31H59NO6 — CID 163227537

IUPAC5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
SMILESCC(C)CCCCCCCOC(=O)CCN(CCCCC(=O)O)CCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C31H59NO6/c1-27(2)17-11-7-5-9-15-25-37-30(35)20-23-32(22-14-13-19-29(33)34)24-21-31(36)38-26-16-10-6-8-12-18-28(3)4/h27-28H,5-26H2,1-4H3,(H,33,34)
InChIKeyALTYMGFWCTYNLZ-UHFFFAOYSA-N
MW541.81 g/mol
LogP7.40
Rot. Bonds27

About 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid

5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid (PubChem CID 163227537) has the molecular formula C31H59NO6 and a molecular weight of 541.81 g/mol. Its IUPAC name is 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
PubChem CID163227537
Molecular FormulaC31H59NO6
Molecular Weight541.81 g/mol
Exact Mass541.43
IUPAC Name5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
SMILESCC(C)CCCCCCCOC(=O)CCN(CCCCC(=O)O)CCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C31H59NO6/c1-27(2)17-11-7-5-9-15-25-37-30(35)20-23-32(22-14-13-19-29(33)34)24-21-31(36)38-26-16-10-6-8-12-18-28(3)4/h27-28H,5-26H2,1-4H3,(H,33,34)
InChIKeyALTYMGFWCTYNLZ-UHFFFAOYSA-N
XLogP7.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.81
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid?
The IUPAC name of 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid (CID 163227537) is 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid.
What is the SMILES notation for 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid?
The canonical SMILES for 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid is CC(C)CCCCCCCOC(=O)CCN(CCCCC(=O)O)CCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid?
The InChIKey is ALTYMGFWCTYNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO6/c1-27(2)17-11-7-5-9-15-25-37-30(35)20-23-32(22-14-13-19-29(33)34)24-21-31(36)38-26-16-10-6-8-12-18-28(3)4/h27-28H,5-26H2,1-4H3,(H,33,34).
What are the key properties of 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid?
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid has a molecular weight of 541.81 g/mol, XLogP of 7.40, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid is sourced from PubChem (CID 163227537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).