2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid

C21H32O4 — CID 91579093

IUPAC2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCOC(OC)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(24-2)20(22)23/h4-5,7-8,10-11,13-14,16-17,21H,3,6,9,12,15,18-19H2,1-2H3,(H,22,23)
InChIKeyRFVINTHVEGQQBB-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.20
Rot. Bonds15

About 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid

2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid (PubChem CID 91579093) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid.

Molecular Properties

Compound Name2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid
PubChem CID91579093
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCOC(OC)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(24-2)20(22)23/h4-5,7-8,10-11,13-14,16-17,21H,3,6,9,12,15,18-19H2,1-2H3,(H,22,23)
InChIKeyRFVINTHVEGQQBB-UHFFFAOYSA-N
XLogP5.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]acetic acid
CID 87561638
4,4-bis[(Z)-hex-3-enoxy]butanoic acid
CID 159140984
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
CID 140637121
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
2-[(3Z,6Z,9Z)-pentadeca-3,6,9-trienoxy]propanoic acid
CID 129209509
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid?
The IUPAC name of 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid (CID 91579093) is 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid.
What is the SMILES notation for 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid?
The canonical SMILES for 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid is CCC=CCC=CCC=CCC=CCC=CCCOC(OC)C(=O)O.
What is the InChIKey of 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid?
The InChIKey is RFVINTHVEGQQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21(24-2)20(22)23/h4-5,7-8,10-11,13-14,16-17,21H,3,6,9,12,15,18-19H2,1-2H3,(H,22,23).
What are the key properties of 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid?
2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid has a molecular weight of 348.48 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-octadeca-3,6,9,12,15-pentaenoxyacetic acid is sourced from PubChem (CID 91579093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).