carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium

C16H32NO3+ — CID 101276687

IUPACcarboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
SMILESCCC/C=C/CC(O)C[N+](CCC)(CCC)CC(=O)O
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-10-15(18)13-17(11-5-2,12-6-3)14-16(19)20/h8-9,15,18H,4-7,10-14H2,1-3H3/p+1/b9-8+
InChIKeyMIOLVVNYJKRLJL-CMDGGOBGSA-O
MW286.44 g/mol
LogP2.82
Rot. Bonds12

About carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium

carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium (PubChem CID 101276687) has the molecular formula C16H32NO3+ and a molecular weight of 286.44 g/mol. Its IUPAC name is carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium.

Molecular Properties

Compound Namecarboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
PubChem CID101276687
Molecular FormulaC16H32NO3+
Molecular Weight286.44 g/mol
Exact Mass286.24
IUPAC Namecarboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
SMILESCCC/C=C/CC(O)C[N+](CCC)(CCC)CC(=O)O
InChIInChI=1S/C16H31NO3/c1-4-7-8-9-10-15(18)13-17(11-5-2,12-6-3)14-16(19)20/h8-9,15,18H,4-7,10-14H2,1-3H3/p+1/b9-8+
InChIKeyMIOLVVNYJKRLJL-CMDGGOBGSA-O
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.82
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

N-ricinoleyl-N-methylglycine
CID 129728061
2-[2-Hydroxyhex-5-enyl(methyl)amino]acetic acid
CID 88100974
ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
CID 143971224
(4Z,7Z,10Z)-1-[2-hydroxyethyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428741
(4Z,7Z,10Z)-1-[3-hydroxypropyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428773
(4Z,7Z,10Z)-1-[4-hydroxybutyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428782
(4Z,7Z)-1-[2-hydroxyethyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428799
(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol
CID 101275207
(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol
CID 101275214
(E)-1-[[(E)-2-hydroxydec-4-enyl]-(2-hydroxyethyl)amino]dec-4-en-2-ol
CID 101275222
2-[bis[(E)-dec-4-enyl]amino]acetic acid
CID 101275437
2-[bis[(E)-dec-5-enyl]amino]acetic acid
CID 101275438

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The IUPAC name of carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium (CID 101276687) is carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium.
What is the SMILES notation for carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The canonical SMILES for carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium is CCC/C=C/CC(O)C[N+](CCC)(CCC)CC(=O)O.
What is the InChIKey of carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
The InChIKey is MIOLVVNYJKRLJL-CMDGGOBGSA-O. The full InChI is InChI=1S/C16H31NO3/c1-4-7-8-9-10-15(18)13-17(11-5-2,12-6-3)14-16(19)20/h8-9,15,18H,4-7,10-14H2,1-3H3/p+1/b9-8+.
What are the key properties of carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium?
carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium has a molecular weight of 286.44 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium is sourced from PubChem (CID 101276687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).