3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate

C23H42O3 — CID 87553019

IUPAC3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCOCC
InChIInChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(24)26-22-19-21-25-4-2/h8-9,11-12H,3-7,10,13-22H2,1-2H3/b9-8-,12-11-
InChIKeyHLAHQUCAYBHKFP-MURFETPASA-N
MW366.59 g/mol
LogP6.77
Rot. Bonds19

About 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate

3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 87553019) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID87553019
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCOCC
InChIInChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(24)26-22-19-21-25-4-2/h8-9,11-12H,3-7,10,13-22H2,1-2H3/b9-8-,12-11-
InChIKeyHLAHQUCAYBHKFP-MURFETPASA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.77
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'}

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Related Compounds

3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 87553019) is 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCOCC.
What is the InChIKey of 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is HLAHQUCAYBHKFP-MURFETPASA-N. The full InChI is InChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(24)26-22-19-21-25-4-2/h8-9,11-12H,3-7,10,13-22H2,1-2H3/b9-8-,12-11-.
What are the key properties of 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 366.59 g/mol, XLogP of 6.77, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 87553019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).