1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium

C17H34NO3+ — CID 101276743

IUPAC1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
SMILESCCC/C=C/CC(O)C[N+](CCC)(CCC)C(C)C(=O)O
InChIInChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(12-6-2,13-7-3)15(4)17(20)21/h9-10,15-16,19H,5-8,11-14H2,1-4H3/p+1/b10-9+
InChIKeyOGCQRHGVXALTJP-MDZDMXLPSA-O
MW300.46 g/mol
LogP3.20
Rot. Bonds12

About 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium

1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium (PubChem CID 101276743) has the molecular formula C17H34NO3+ and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium.

Molecular Properties

Compound Name1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
PubChem CID101276743
Molecular FormulaC17H34NO3+
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
SMILESCCC/C=C/CC(O)C[N+](CCC)(CCC)C(C)C(=O)O
InChIInChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(12-6-2,13-7-3)15(4)17(20)21/h9-10,15-16,19H,5-8,11-14H2,1-4H3/p+1/b10-9+
InChIKeyOGCQRHGVXALTJP-MDZDMXLPSA-O
XLogP3.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium (CID 101276743) is 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium.
What is the SMILES notation for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The canonical SMILES for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium is CCC/C=C/CC(O)C[N+](CCC)(CCC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The InChIKey is OGCQRHGVXALTJP-MDZDMXLPSA-O. The full InChI is InChI=1S/C17H33NO3/c1-5-8-9-10-11-16(19)14-18(12-6-2,13-7-3)15(4)17(20)21/h9-10,15-16,19H,5-8,11-14H2,1-4H3/p+1/b10-9+.
What are the key properties of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium has a molecular weight of 300.46 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium is sourced from PubChem (CID 101276743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).