2-ethylhexadeca-2,4,6-trienoic acid

C18H30O2 — CID 175162220

IUPAC2-ethylhexadeca-2,4,6-trienoic acid
SMILESCCCCCCCCCC=CC=CC=C(CC)C(=O)O
InChIInChI=1S/C18H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(4-2)18(19)20/h12-16H,3-11H2,1-2H3,(H,19,20)
InChIKeyUQHOJKBKBOKEMU-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds12

About 2-ethylhexadeca-2,4,6-trienoic acid

2-ethylhexadeca-2,4,6-trienoic acid (PubChem CID 175162220) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-ethylhexadeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-ethylhexadeca-2,4,6-trienoic acid
PubChem CID175162220
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-ethylhexadeca-2,4,6-trienoic acid
SMILESCCCCCCCCCC=CC=CC=C(CC)C(=O)O
InChIInChI=1S/C18H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(4-2)18(19)20/h12-16H,3-11H2,1-2H3,(H,19,20)
InChIKeyUQHOJKBKBOKEMU-UHFFFAOYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyhenicosa-2,4,6,8-tetraenoic acid
CID 175806020
(2E,4Z)-2-hexyldeca-2,4-dienoic acid
CID 87447693
2-pentadecylicosa-2,4-dienoic acid
CID 175591477
2-propyldeca-2,4-dienoic acid
CID 54309324
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
(1E,3E,5E,7E,9E)-1-aminoicosa-1,3,5,7,9-pentaen-1-ol
CID 165388962
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388
docosa-2,4,6,8-tetraenoic acid
CID 158920983

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexadeca-2,4,6-trienoic acid?
The IUPAC name of 2-ethylhexadeca-2,4,6-trienoic acid (CID 175162220) is 2-ethylhexadeca-2,4,6-trienoic acid.
What is the SMILES notation for 2-ethylhexadeca-2,4,6-trienoic acid?
The canonical SMILES for 2-ethylhexadeca-2,4,6-trienoic acid is CCCCCCCCCC=CC=CC=C(CC)C(=O)O.
What is the InChIKey of 2-ethylhexadeca-2,4,6-trienoic acid?
The InChIKey is UQHOJKBKBOKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(4-2)18(19)20/h12-16H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-ethylhexadeca-2,4,6-trienoic acid?
2-ethylhexadeca-2,4,6-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexadeca-2,4,6-trienoic acid is sourced from PubChem (CID 175162220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).