1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium

C14H28NO3+ — CID 101276791

IUPAC1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
SMILESCCC/C=C/CC(O)C[N+](C)(C)C(CC)C(=O)O
InChIInChI=1S/C14H27NO3/c1-5-7-8-9-10-12(16)11-15(3,4)13(6-2)14(17)18/h8-9,12-13,16H,5-7,10-11H2,1-4H3/p+1/b9-8+
InChIKeyYPULIYUDTKDWRQ-CMDGGOBGSA-O
MW258.38 g/mol
LogP2.03
Rot. Bonds9

About 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium

1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium (PubChem CID 101276791) has the molecular formula C14H28NO3+ and a molecular weight of 258.38 g/mol. Its IUPAC name is 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium.

Molecular Properties

Compound Name1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
PubChem CID101276791
Molecular FormulaC14H28NO3+
Molecular Weight258.38 g/mol
Exact Mass258.21
IUPAC Name1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
SMILESCCC/C=C/CC(O)C[N+](C)(C)C(CC)C(=O)O
InChIInChI=1S/C14H27NO3/c1-5-7-8-9-10-12(16)11-15(3,4)13(6-2)14(17)18/h8-9,12-13,16H,5-7,10-11H2,1-4H3/p+1/b9-8+
InChIKeyYPULIYUDTKDWRQ-CMDGGOBGSA-O
XLogP2.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.03
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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Related Compounds

2-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
CID 101276751
2-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]acetate
CID 177423350
5-[[(E)-2-hydroxyoct-4-enyl]-dimethylazaniumyl]pentanoate
CID 177447355
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
CID 177495924
[3-carboxy-2-[(5E,9E)-3-hydroxytrideca-5,9-dienoyl]oxypropyl]-trimethylazanium
CID 156961969
11-hydroxyheptadec-13-enoic acid
CID 169277331
4-[diethyl-[(E)-2-hydroxyoct-4-enyl]azaniumyl]-2-methylbutanoate
CID 177383924
(E)-dec-5-en-3-ol
CID 21493231
1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
CID 101276489
acetic acid;1-carboxypropyl(trimethyl)azanium
CID 87557768
3-hydroxytetradec-5-enoic acid
CID 73443469
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
The IUPAC name of 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium (CID 101276791) is 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium.
What is the SMILES notation for 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
The canonical SMILES for 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium is CCC/C=C/CC(O)C[N+](C)(C)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
The InChIKey is YPULIYUDTKDWRQ-CMDGGOBGSA-O. The full InChI is InChI=1S/C14H27NO3/c1-5-7-8-9-10-12(16)11-15(3,4)13(6-2)14(17)18/h8-9,12-13,16H,5-7,10-11H2,1-4H3/p+1/b9-8+.
What are the key properties of 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium?
1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium has a molecular weight of 258.38 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium is sourced from PubChem (CID 101276791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).