[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium

C16H30NO4+ — CID 156962714

IUPAC[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCC/C=C/C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h10-11,14H,5-9,12-13H2,1-4H3/p+1/b11-10+
InChIKeyDHNUSRNSTBOTHN-ZHACJKMWSA-O
MW300.42 g/mol
LogP2.61
Rot. Bonds11

About [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156962714) has the molecular formula C16H30NO4+ and a molecular weight of 300.42 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
PubChem CID156962714
Molecular FormulaC16H30NO4+
Molecular Weight300.42 g/mol
Exact Mass300.22
IUPAC Name[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCC/C=C/C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h10-11,14H,5-9,12-13H2,1-4H3/p+1/b11-10+
InChIKeyDHNUSRNSTBOTHN-ZHACJKMWSA-O
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
CID 88861957
[3-carboxy-2-[(2E,4E)-hexadeca-2,4-dienoyl]oxypropyl]-trimethylazanium
CID 156962270
3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205
[3-carboxy-2-[(2E,6E)-11-carboxyundeca-2,6-dienoyl]oxypropyl]-trimethylazanium
CID 156961849
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium (CID 156962714) is [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium is CCCCCC/C=C/C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is DHNUSRNSTBOTHN-ZHACJKMWSA-O. The full InChI is InChI=1S/C16H29NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h10-11,14H,5-9,12-13H2,1-4H3/p+1/b11-10+.
What are the key properties of [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 300.42 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-non-2-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).