2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium

C15H30NO3+ — CID 101276516

IUPAC2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
SMILESCCCCCC/C(O)=C/[N+](C)(C)CC(CC)C(=O)O
InChIInChI=1S/C15H29NO3/c1-5-7-8-9-10-14(17)12-16(3,4)11-13(6-2)15(18)19/h12-13H,5-11H2,1-4H3,(H-,17,18,19)/p+1/b14-12-
InChIKeyWSXYVLRPKOSJRA-OWBHPGMISA-O
MW272.41 g/mol
LogP3.54
Rot. Bonds10

About 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium

2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium (PubChem CID 101276516) has the molecular formula C15H30NO3+ and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
PubChem CID101276516
Molecular FormulaC15H30NO3+
Molecular Weight272.41 g/mol
Exact Mass272.22
IUPAC Name2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
SMILESCCCCCC/C(O)=C/[N+](C)(C)CC(CC)C(=O)O
InChIInChI=1S/C15H29NO3/c1-5-7-8-9-10-14(17)12-16(3,4)11-13(6-2)15(18)19/h12-13H,5-11H2,1-4H3,(H-,17,18,19)/p+1/b14-12-
InChIKeyWSXYVLRPKOSJRA-OWBHPGMISA-O
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
2-ethylhexanoic acid;hexadecane
CID 174408772
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
CID 101276836
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276484
dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276460
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276492
acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
butanoic acid;2-ethyloctanoic acid
CID 87720889
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567

Frequently Asked Questions

What is the IUPAC name of 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium?
The IUPAC name of 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium (CID 101276516) is 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium.
What is the SMILES notation for 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium?
The canonical SMILES for 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium is CCCCCC/C(O)=C/[N+](C)(C)CC(CC)C(=O)O.
What is the InChIKey of 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium?
The InChIKey is WSXYVLRPKOSJRA-OWBHPGMISA-O. The full InChI is InChI=1S/C15H29NO3/c1-5-7-8-9-10-14(17)12-16(3,4)11-13(6-2)15(18)19/h12-13H,5-11H2,1-4H3,(H-,17,18,19)/p+1/b14-12-.
What are the key properties of 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium?
2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium has a molecular weight of 272.41 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium is sourced from PubChem (CID 101276516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).