4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate

C20H39NO3 — CID 177383693

IUPAC4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate
SMILESCCCCC/C=C(\O)C[N+](CCCC)(CCCC)CCCC(=O)[O-]
InChIInChI=1S/C20H39NO3/c1-4-7-10-11-13-19(22)18-21(15-8-5-2,16-9-6-3)17-12-14-20(23)24/h13H,4-12,14-18H2,1-3H3,(H-,22,23,24)/b19-13-
InChIKeyPYKHMVAPOMWNQV-UYRXBGFRSA-N
MW341.54 g/mol
LogP3.96
Rot. Bonds16

About 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate

4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate (PubChem CID 177383693) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate
PubChem CID177383693
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate
SMILESCCCCC/C=C(\O)C[N+](CCCC)(CCCC)CCCC(=O)[O-]
InChIInChI=1S/C20H39NO3/c1-4-7-10-11-13-19(22)18-21(15-8-5-2,16-9-6-3)17-12-14-20(23)24/h13H,4-12,14-18H2,1-3H3,(H-,22,23,24)/b19-13-
InChIKeyPYKHMVAPOMWNQV-UYRXBGFRSA-N
XLogP3.96
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-carboxyethyl-[(Z)-2-hydroxyoct-2-enyl]-dipentylazanium
CID 101276781
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295

Frequently Asked Questions

What is the IUPAC name of 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate?
The IUPAC name of 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate (CID 177383693) is 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate?
The canonical SMILES for 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate is CCCCC/C=C(\O)C[N+](CCCC)(CCCC)CCCC(=O)[O-].
What is the InChIKey of 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate?
The InChIKey is PYKHMVAPOMWNQV-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H39NO3/c1-4-7-10-11-13-19(22)18-21(15-8-5-2,16-9-6-3)17-12-14-20(23)24/h13H,4-12,14-18H2,1-3H3,(H-,22,23,24)/b19-13-.
What are the key properties of 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate?
4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate has a molecular weight of 341.54 g/mol, XLogP of 3.96, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177383693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).