5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen

C16H35NO3 — CID 159075229

IUPAC5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen
SMILESCC(C)CCCOCCCC(CNCC(C)C)C(=O)O.[H][H]
InChIInChI=1S/C16H33NO3.H2/c1-13(2)7-5-9-20-10-6-8-15(16(18)19)12-17-11-14(3)4;/h13-15,17H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyKADZRHSPZGMELL-UHFFFAOYSA-N
MW289.46 g/mol
LogP3.41
Rot. Bonds13

About 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen

5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen (PubChem CID 159075229) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen.

Molecular Properties

Compound Name5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen
PubChem CID159075229
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Name5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen
SMILESCC(C)CCCOCCCC(CNCC(C)C)C(=O)O.[H][H]
InChIInChI=1S/C16H33NO3.H2/c1-13(2)7-5-9-20-10-6-8-15(16(18)19)12-17-11-14(3)4;/h13-15,17H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyKADZRHSPZGMELL-UHFFFAOYSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 53.41
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

2-methyl-N-[2-(4-methylpentoxy)ethyl]propan-1-amine;molecular hydrogen
CID 157169252
2-methyl-N-[3-[3-(4-methylpentoxy)propoxy]propyl]propan-1-amine;molecular hydrogen
CID 158253210
ethane;2-(ethylaminomethyl)-5-pentoxypentanoic acid
CID 156794727
5-pentoxy-2-(propylaminomethyl)pentanoic acid
CID 155752215
4-(4-methylpentoxy)-N-(2-methylpropyl)butan-1-amine
CID 62456980
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid
CID 156523833
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
3-(8-methylnonoxy)propanoic acid
CID 21270829
3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
CID 18954537
5-(4-methylpentoxy)pentan-2-one
CID 43793745

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen?
The IUPAC name of 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen (CID 159075229) is 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen.
What is the SMILES notation for 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen?
The canonical SMILES for 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen is CC(C)CCCOCCCC(CNCC(C)C)C(=O)O.[H][H].
What is the InChIKey of 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen?
The InChIKey is KADZRHSPZGMELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3.H2/c1-13(2)7-5-9-20-10-6-8-15(16(18)19)12-17-11-14(3)4;/h13-15,17H,5-12H2,1-4H3,(H,18,19);1H.
What are the key properties of 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen?
5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen has a molecular weight of 289.46 g/mol, XLogP of 3.41, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen is sourced from PubChem (CID 159075229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).