(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid

C24H38O3 — CID 91030738

IUPAC(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCO[C@@H](CC)C(=O)O
InChIInChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/t23-/m0/s1
InChIKeyVOGXDRFFBBLZBT-QHCPKHFHSA-N
MW374.57 g/mol
LogP6.79
Rot. Bonds17

About (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid

(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid (PubChem CID 91030738) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
PubChem CID91030738
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCO[C@@H](CC)C(=O)O
InChIInChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/t23-/m0/s1
InChIKeyVOGXDRFFBBLZBT-QHCPKHFHSA-N
XLogP6.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine
CID 173108193
2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoxy]butanoic acid
CID 138680323
potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 173108127
2-tetradec-6-enoxybutanoic acid
CID 90725661
[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 134450536
N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
CID 86676978
phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
CID 141307455
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 87561466
N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
CID 138680191
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid?
The IUPAC name of (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid (CID 91030738) is (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid.
What is the SMILES notation for (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid?
The canonical SMILES for (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid is CCC=CCC=CCC=CCC=CCC=CCCCCO[C@@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid?
The InChIKey is VOGXDRFFBBLZBT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid?
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid has a molecular weight of 374.57 g/mol, XLogP of 6.79, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid is sourced from PubChem (CID 91030738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).