1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium

C17H34NO3+ — CID 101276742

IUPAC1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
SMILESCCCC/C=C/C(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/h10-11,15-16,19H,5-9,12-14H2,1-4H3/p+1/b11-10+
InChIKeySQESRVVTPJJMJA-ZHACJKMWSA-O
MW300.46 g/mol
LogP3.20
Rot. Bonds12

About 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium

1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium (PubChem CID 101276742) has the molecular formula C17H34NO3+ and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium.

Molecular Properties

Compound Name1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
PubChem CID101276742
Molecular FormulaC17H34NO3+
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
SMILESCCCC/C=C/C(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/h10-11,15-16,19H,5-9,12-14H2,1-4H3/p+1/b11-10+
InChIKeySQESRVVTPJJMJA-ZHACJKMWSA-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': '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
4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276662
(E)-3-hydroxynon-4-enoic acid
CID 55277354
2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
CID 177390708
(Z)-2,3-dimethylnon-4-enoic acid
CID 87090108
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044
1-carboxyethyl(trihexyl)azanium
CID 139977305
2-[(E)-oct-3-en-2-yl]butanedioic acid
CID 137456392
(E,2S)-2-aminooct-3-enoic acid
CID 134212552
2-[[diethyl-[(E)-2-hydroxyoct-3-enyl]azaniumyl]methyl]butanoate
CID 177449835
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium?
The IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium (CID 101276742) is 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium.
What is the SMILES notation for 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium?
The canonical SMILES for 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium is CCCC/C=C/C(O)C[N+](CCC)(CCC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium?
The InChIKey is SQESRVVTPJJMJA-ZHACJKMWSA-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/h10-11,15-16,19H,5-9,12-14H2,1-4H3/p+1/b11-10+.
What are the key properties of 1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium?
1-carboxyethyl-[(E)-2-hydroxyoct-3-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-3-enyl]-dipropylazanium is sourced from PubChem (CID 101276742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).