3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

C25H45NO5 — CID 71464556

IUPAC3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
InChIKeyWQYXCASYXUFNSI-UTJQPWESSA-N
MW439.64 g/mol
LogP3.53
Rot. Bonds19

About 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 71464556) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID71464556
Molecular FormulaC25H45NO5
Molecular Weight439.64 g/mol
Exact Mass439.33
IUPAC Name3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
InChIKeyWQYXCASYXUFNSI-UTJQPWESSA-N
XLogP3.53
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

cis-5-Tetradecenoylcarnitine
CID 22833575
Oleoyllevocarnitine
CID 46907933
Elaidic carnitine
CID 53477837
Linoleoylcarnitine
CID 6450015
9-Decenoylcarnitine
CID 53481651
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(((9Z)-1-oxo-9-octadecen-1-yl)oxy)-, inner salt
CID 6441392
3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate
CID 53477834
[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 6912389
[(2R)-3-carboxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 46907934
[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
CID 156907996
[(2R)-3-carboxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl]-trimethylazanium
CID 101431140
O-linoleoylcarnitine
CID 51000598

Frequently Asked Questions

What is the IUPAC name of 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 71464556) is 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCC/C=C\C/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is WQYXCASYXUFNSI-UTJQPWESSA-N. The full InChI is InChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-.
What are the key properties of 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 439.64 g/mol, XLogP of 3.53, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 71464556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).