hexadeca-2,4,13-trienoic acid

C16H26O2 — CID 173094615

IUPAChexadeca-2,4,13-trienoic acid
SMILESCCC=CCCCCCCCC=CC=CC(=O)O
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,12-15H,2,5-11H2,1H3,(H,17,18)
InChIKeyAMWLIXYIWISOEX-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.88
Rot. Bonds11

About hexadeca-2,4,13-trienoic acid

hexadeca-2,4,13-trienoic acid (PubChem CID 173094615) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is hexadeca-2,4,13-trienoic acid.

Molecular Properties

Compound Namehexadeca-2,4,13-trienoic acid
PubChem CID173094615
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namehexadeca-2,4,13-trienoic acid
SMILESCCC=CCCCCCCCC=CC=CC(=O)O
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,12-15H,2,5-11H2,1H3,(H,17,18)
InChIKeyAMWLIXYIWISOEX-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

icosa-2,4,8-trienoic acid
CID 78383952
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
icosa-2,17-dienoic acid
CID 173056389
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
(2E,4E,8E)-tetradeca-2,4,8-trienoic acid
CID 88513296
azane;dodeca-2,4-dienoic acid
CID 174563549
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366

Frequently Asked Questions

What is the IUPAC name of hexadeca-2,4,13-trienoic acid?
The IUPAC name of hexadeca-2,4,13-trienoic acid (CID 173094615) is hexadeca-2,4,13-trienoic acid.
What is the SMILES notation for hexadeca-2,4,13-trienoic acid?
The canonical SMILES for hexadeca-2,4,13-trienoic acid is CCC=CCCCCCCCC=CC=CC(=O)O.
What is the InChIKey of hexadeca-2,4,13-trienoic acid?
The InChIKey is AMWLIXYIWISOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,12-15H,2,5-11H2,1H3,(H,17,18).
What are the key properties of hexadeca-2,4,13-trienoic acid?
hexadeca-2,4,13-trienoic acid has a molecular weight of 250.38 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-2,4,13-trienoic acid is sourced from PubChem (CID 173094615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).