deca-2,4,7-trienoic acid

C10H14O2 — CID 54400863

IUPACdeca-2,4,7-trienoic acid
SMILESCCC=CCC=CC=CC(=O)O
InChIInChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)
InChIKeyVNIDZLOWFDROIW-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.54
Rot. Bonds5

About deca-2,4,7-trienoic acid

deca-2,4,7-trienoic acid (PubChem CID 54400863) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is deca-2,4,7-trienoic acid.

Molecular Properties

Compound Namedeca-2,4,7-trienoic acid
PubChem CID54400863
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namedeca-2,4,7-trienoic acid
SMILESCCC=CCC=CC=CC(=O)O
InChIInChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)
InChIKeyVNIDZLOWFDROIW-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

docosa-2,4,7,9,13,16,19-heptaenoic acid
CID 173077864
(10Z,13Z,16Z,19Z)-docosa-2,4,6,10,13,16,19-heptaenoic acid
CID 87987509
hexadeca-2,4,13-trienoic acid
CID 173094615
9-oxooctadeca-10,12,15-trienoic acid
CID 3017510
(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
CID 11380794
docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
CID 87118761
docosa-4,6,8,10,13,16,19-heptaenoic acid
CID 72820613
(10Z,13E,16Z,19Z)-docosa-2,10,13,16,19-pentaenoic acid
CID 122652097
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
(E)-pent-2-enoic acid
CID 638122
icosa-2,5,8,11,14,17-hexaenamide
CID 91451907
octa-2,4,7-trienoic acid
CID 173345547

Frequently Asked Questions

What is the IUPAC name of deca-2,4,7-trienoic acid?
The IUPAC name of deca-2,4,7-trienoic acid (CID 54400863) is deca-2,4,7-trienoic acid.
What is the SMILES notation for deca-2,4,7-trienoic acid?
The canonical SMILES for deca-2,4,7-trienoic acid is CCC=CCC=CC=CC(=O)O.
What is the InChIKey of deca-2,4,7-trienoic acid?
The InChIKey is VNIDZLOWFDROIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12).
What are the key properties of deca-2,4,7-trienoic acid?
deca-2,4,7-trienoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deca-2,4,7-trienoic acid is sourced from PubChem (CID 54400863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).