4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium

C15H30NO3+ — CID 101276538

IUPAC4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
SMILESC=CCCCCC(O)C[N+](C)(C)CCCCC(=O)O
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-10-14(17)13-16(2,3)12-9-8-11-15(18)19/h4,14,17H,1,5-13H2,2-3H3/p+1
InChIKeyBXPHRYLVOJFHED-UHFFFAOYSA-O
MW272.41 g/mol
LogP2.42
Rot. Bonds12

About 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium

4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium (PubChem CID 101276538) has the molecular formula C15H30NO3+ and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium.

Molecular Properties

Compound Name4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
PubChem CID101276538
Molecular FormulaC15H30NO3+
Molecular Weight272.41 g/mol
Exact Mass272.22
IUPAC Name4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
SMILESC=CCCCCC(O)C[N+](C)(C)CCCCC(=O)O
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-10-14(17)13-16(2,3)12-9-8-11-15(18)19/h4,14,17H,1,5-13H2,2-3H3/p+1
InChIKeyBXPHRYLVOJFHED-UHFFFAOYSA-O
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.42
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-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276722
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
CID 101276536
4-hydroxydodec-11-enoic acid
CID 139805445
(5R)-5-hydroxydec-9-enoic acid
CID 97184595
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
octadec-17-enoic acid
CID 5312444
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
3-hydroxydec-9-enoic acid
CID 19010677
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
The IUPAC name of 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium (CID 101276538) is 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium.
What is the SMILES notation for 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
The canonical SMILES for 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium is C=CCCCCC(O)C[N+](C)(C)CCCCC(=O)O.
What is the InChIKey of 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
The InChIKey is BXPHRYLVOJFHED-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H29NO3/c1-4-5-6-7-10-14(17)13-16(2,3)12-9-8-11-15(18)19/h4,14,17H,1,5-13H2,2-3H3/p+1.
What are the key properties of 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium has a molecular weight of 272.41 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium is sourced from PubChem (CID 101276538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).