2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid

C21H31ClO2 — CID 54255147

IUPAC2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(CCl)C(=O)O
InChIInChI=1S/C21H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-22)21(23)24/h3-4,6-7,9-10,12-13,15-16,20H,2,5,8,11,14,17-19H2,1H3,(H,23,24)
InChIKeyQZMUDLVMJWRVOU-UHFFFAOYSA-N
MW350.93 g/mol
LogP6.46
Rot. Bonds14

About 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid

2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid (PubChem CID 54255147) has the molecular formula C21H31ClO2 and a molecular weight of 350.93 g/mol. Its IUPAC name is 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid.

Molecular Properties

Compound Name2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
PubChem CID54255147
Molecular FormulaC21H31ClO2
Molecular Weight350.93 g/mol
Exact Mass350.20
IUPAC Name2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(CCl)C(=O)O
InChIInChI=1S/C21H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-22)21(23)24/h3-4,6-7,9-10,12-13,15-16,20H,2,5,8,11,14,17-19H2,1H3,(H,23,24)
InChIKeyQZMUDLVMJWRVOU-UHFFFAOYSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.93
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
CID 87316349
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
CID 123778500
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
ethyl 2-propyloct-5-enoate
CID 140550038
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid?
The IUPAC name of 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid (CID 54255147) is 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid.
What is the SMILES notation for 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid?
The canonical SMILES for 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid is CCC=CCC=CCC=CCC=CCC=CCCC(CCl)C(=O)O.
What is the InChIKey of 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid?
The InChIKey is QZMUDLVMJWRVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-22)21(23)24/h3-4,6-7,9-10,12-13,15-16,20H,2,5,8,11,14,17-19H2,1H3,(H,23,24).
What are the key properties of 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid?
2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid has a molecular weight of 350.93 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid is sourced from PubChem (CID 54255147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).