2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C23H40O3 — CID 87552870

IUPAC2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOC(C)C
InChIInChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)26-21-20-25-22(2)3/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyNWLVMXFRAPREMW-AGRJPVHOSA-N
MW364.57 g/mol
LogP6.54
Rot. Bonds17

About 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 87552870) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID87552870
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOC(C)C
InChIInChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)26-21-20-25-22(2)3/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyNWLVMXFRAPREMW-AGRJPVHOSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 142700306
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 87552870) is 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOC(C)C.
What is the InChIKey of 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is NWLVMXFRAPREMW-AGRJPVHOSA-N. The full InChI is InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)26-21-20-25-22(2)3/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-.
What are the key properties of 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 364.57 g/mol, XLogP of 6.54, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 87552870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).