3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium

C16H32NO3+ — CID 101276830

IUPAC3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium
SMILESCCCC/C=C/C(O)C[N+](CC)(CC)CCCC(=O)O
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-11-15(18)14-17(5-2,6-3)13-10-12-16(19)20/h9,11,15,18H,4-8,10,12-14H2,1-3H3/p+1/b11-9+
InChIKeyPOHVRVUSIVJULQ-PKNBQFBNSA-O
MW286.44 g/mol
LogP2.82
Rot. Bonds12

About 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium

3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium (PubChem CID 101276830) has the molecular formula C16H32NO3+ and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium
PubChem CID101276830
Molecular FormulaC16H32NO3+
Molecular Weight286.44 g/mol
Exact Mass286.24
IUPAC Name3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium
SMILESCCCC/C=C/C(O)C[N+](CC)(CC)CCCC(=O)O
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-11-15(18)14-17(5-2,6-3)13-10-12-16(19)20/h9,11,15,18H,4-8,10,12-14H2,1-3H3/p+1/b11-9+
InChIKeyPOHVRVUSIVJULQ-PKNBQFBNSA-O
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.82
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

4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276662
2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276782
(E)-3-hydroxynon-4-enoic acid
CID 55277354
2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate
CID 177449835
tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
CID 177385597
1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
CID 101276742
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
CID 177496402
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium?
The IUPAC name of 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium (CID 101276830) is 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium.
What is the SMILES notation for 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium?
The canonical SMILES for 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium is CCCC/C=C/C(O)C[N+](CC)(CC)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium?
The InChIKey is POHVRVUSIVJULQ-PKNBQFBNSA-O. The full InChI is InChI=1S/C16H31NO3/c1-4-7-8-9-11-15(18)14-17(5-2,6-3)13-10-12-16(19)20/h9,11,15,18H,4-8,10,12-14H2,1-3H3/p+1/b11-9+.
What are the key properties of 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium?
3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium has a molecular weight of 286.44 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium is sourced from PubChem (CID 101276830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).