3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium

C15H30NO3+ — CID 101276529

IUPAC3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium
SMILESC/C=C/CCCC(O)C[N+](C)(C)CCC(C)C(=O)O
InChIInChI=1S/C15H29NO3/c1-5-6-7-8-9-14(17)12-16(3,4)11-10-13(2)15(18)19/h5-6,13-14,17H,7-12H2,1-4H3/p+1/b6-5+
InChIKeyYQDKZFGHSODGDY-AATRIKPKSA-O
MW272.41 g/mol
LogP2.28
Rot. Bonds10

About 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium

3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium (PubChem CID 101276529) has the molecular formula C15H30NO3+ and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium.

Molecular Properties

Compound Name3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium
PubChem CID101276529
Molecular FormulaC15H30NO3+
Molecular Weight272.41 g/mol
Exact Mass272.22
IUPAC Name3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium
SMILESC/C=C/CCCC(O)C[N+](C)(C)CCC(C)C(=O)O
InChIInChI=1S/C15H29NO3/c1-5-6-7-8-9-14(17)12-16(3,4)11-10-13(2)15(18)19/h5-6,13-14,17H,7-12H2,1-4H3/p+1/b6-5+
InChIKeyYQDKZFGHSODGDY-AATRIKPKSA-O
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.28
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'}

Analyze 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methylnon-7-enoic acid
CID 146276957
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
CID 101276489
dec-8-en-4-ol
CID 56606618
(E)-dec-8-en-4-ol
CID 19937281
2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
CID 177390708
4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
CID 177409827
8-bromo-2-methyloct-6-enoic acid
CID 173420068
2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276722
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
(E)-non-7-en-2-ol
CID 14615052
2,8,8-trimethylnon-6-enoic acid
CID 57003004

Frequently Asked Questions

What is the IUPAC name of 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium?
The IUPAC name of 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium (CID 101276529) is 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium.
What is the SMILES notation for 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium?
The canonical SMILES for 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium is C/C=C/CCCC(O)C[N+](C)(C)CCC(C)C(=O)O.
What is the InChIKey of 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium?
The InChIKey is YQDKZFGHSODGDY-AATRIKPKSA-O. The full InChI is InChI=1S/C15H29NO3/c1-5-6-7-8-9-14(17)12-16(3,4)11-10-13(2)15(18)19/h5-6,13-14,17H,7-12H2,1-4H3/p+1/b6-5+.
What are the key properties of 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium?
3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium has a molecular weight of 272.41 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium is sourced from PubChem (CID 101276529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).