4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium

C23H46NO3+ — CID 101276662

IUPAC4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
SMILESCCCC/C=C/C(O)C[N+](CCCCC)(CCCCC)CCCCC(=O)O
InChIInChI=1S/C23H45NO3/c1-4-7-10-11-16-22(25)21-24(18-13-8-5-2,19-14-9-6-3)20-15-12-17-23(26)27/h11,16,22,25H,4-10,12-15,17-21H2,1-3H3/p+1/b16-11+
InChIKeyCKRDKQRDNGOSCE-LFIBNONCSA-O
MW384.63 g/mol
LogP5.55
Rot. Bonds19

About 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium

4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium (PubChem CID 101276662) has the molecular formula C23H46NO3+ and a molecular weight of 384.63 g/mol. Its IUPAC name is 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium.

Molecular Properties

Compound Name4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
PubChem CID101276662
Molecular FormulaC23H46NO3+
Molecular Weight384.63 g/mol
Exact Mass384.35
IUPAC Name4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
SMILESCCCC/C=C/C(O)C[N+](CCCCC)(CCCCC)CCCCC(=O)O
InChIInChI=1S/C23H45NO3/c1-4-7-10-11-16-22(25)21-24(18-13-8-5-2,19-14-9-6-3)20-15-12-17-23(26)27/h11,16,22,25H,4-10,12-15,17-21H2,1-3H3/p+1/b16-11+
InChIKeyCKRDKQRDNGOSCE-LFIBNONCSA-O
XLogP5.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276782
3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276830
(E)-3-hydroxynon-4-enoic acid
CID 55277354
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
CID 101276627
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
The IUPAC name of 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium (CID 101276662) is 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium.
What is the SMILES notation for 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
The canonical SMILES for 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium is CCCC/C=C/C(O)C[N+](CCCCC)(CCCCC)CCCCC(=O)O.
What is the InChIKey of 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
The InChIKey is CKRDKQRDNGOSCE-LFIBNONCSA-O. The full InChI is InChI=1S/C23H45NO3/c1-4-7-10-11-16-22(25)21-24(18-13-8-5-2,19-14-9-6-3)20-15-12-17-23(26)27/h11,16,22,25H,4-10,12-15,17-21H2,1-3H3/p+1/b16-11+.
What are the key properties of 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium has a molecular weight of 384.63 g/mol, XLogP of 5.55, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium is sourced from PubChem (CID 101276662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).